#==============================================================================
data_global
#==============================================================================

_audit_creation_date             '2025-10-21'
_audit_creation_method           'PDXL Version 2.8.4.0 (Rigaku, 2017)'
loop_
    _audit_conform_dict_name
    _audit_conform_dict_version
    _audit_conform_dict_location
    cif_core.dic 2.4.2  ftp://ftp.iucr.org/pub/cif_core.dic
    cif_pd.dic   1.0.1  ftp://ftp.iucr.org/pub/cif_pd.dic

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?
_journal_coeditor_code            ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name        'ENTER NAME'
_publ_contact_author_address
;
    ENTER ADDRESS
;
_publ_contact_author_fax         'ENTER FAX NUMBER'
_publ_contact_author_email       'ENTER EMAIL ADDRESS'
_publ_contact_author_phone       'ENTER PHONE NUMBER'
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal          'ENTER JOURNAL NAME HERE'
_publ_requested_category          ? # CHOOSE FA FI FO FM EI EO EM AD or SC
_publ_requested_coeditor_name     ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
'   FIRST AUTHORS NAME '
;
    FIRST AUTHORS FOOTNOTES
;
;
    FIRST AUTHORS ADDRESS
;

#==============================================================================
# TEXT

_publ_section_synopsis
;
    ENTER SYNOPSIS
;
_publ_section_abstract
;
    ENTER ABSTRACT
;
_publ_section_comment
;
    ENTER TEXT
;
_publ_section_acknowledgements
;
    ENTER ACKNOWLEDGEMENTS
;
_publ_section_references
;
    ENTER OTHER REFERENCES

    PDXL Version 2.8.4.0 (2017).
    Integrated X-ray Powder Diffraction Software.
    Rigaku Corporation, Tokyo 196-8666, Japan.
;
_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;
#==============================================================================
data_RMF_HT
#==============================================================================
# CHEMICAL DATA

_chemical_name_systematic
;
    ?
;
_chemical_name_common            'RMF_HT'
_chemical_formula_structural     'C23.76 Fe3.96 Mn4 N23.76 O1.54 Rb3.88'
_chemical_formula_analytical      ?
_chemical_formula_moiety          ?
_chemical_formula_sum            'C23.76 Fe3.96 Mn4 N23.76 O1.54 Rb3.88'
_chemical_formula_weight          1457.57
_chemical_melting_point           ?
_chemical_compound_source         ?

#==============================================================================
# CRYSTAL DATA

_space_group_crystal_system           cubic
_space_group_name_H-M_alt            'F -4 3 m'
_space_group_name_Hall                ?
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1  'x,y,z'
    2  'z,x,y'
    3  'y,z,x'
    4  'x,z,y'
    5  'y,x,z'
    6  'z,y,x'
    7  'x,-y,-z'
    8  'z,-x,-y'
    9  'y,-z,-x'
    10  'x,-z,-y'
    11  'y,-x,-z'
    12  'z,-y,-x'
    13  '-x,y,-z'
    14  '-z,x,-y'
    15  '-y,z,-x'
    16  '-x,z,-y'
    17  '-y,x,-z'
    18  '-z,y,-x'
    19  '-x,-y,z'
    20  '-z,-x,y'
    21  '-y,-z,x'
    22  '-x,-z,y'
    23  '-y,-x,z'
    24  '-z,-y,x'
    25  'x,1/2+y,1/2+z'
    26  'z,1/2+x,1/2+y'
    27  'y,1/2+z,1/2+x'
    28  'x,1/2+z,1/2+y'
    29  'y,1/2+x,1/2+z'
    30  'z,1/2+y,1/2+x'
    31  'x,1/2-y,1/2-z'
    32  'z,1/2-x,1/2-y'
    33  'y,1/2-z,1/2-x'
    34  'x,1/2-z,1/2-y'
    35  'y,1/2-x,1/2-z'
    36  'z,1/2-y,1/2-x'
    37  '-x,1/2+y,1/2-z'
    38  '-z,1/2+x,1/2-y'
    39  '-y,1/2+z,1/2-x'
    40  '-x,1/2+z,1/2-y'
    41  '-y,1/2+x,1/2-z'
    42  '-z,1/2+y,1/2-x'
    43  '-x,1/2-y,1/2+z'
    44  '-z,1/2-x,1/2+y'
    45  '-y,1/2-z,1/2+x'
    46  '-x,1/2-z,1/2+y'
    47  '-y,1/2-x,1/2+z'
    48  '-z,1/2-y,1/2+x'
    49  '1/2+x,1/2+y,z'
    50  '1/2+z,1/2+x,y'
    51  '1/2+y,1/2+z,x'
    52  '1/2+x,1/2+z,y'
    53  '1/2+y,1/2+x,z'
    54  '1/2+z,1/2+y,x'
    55  '1/2+x,1/2-y,-z'
    56  '1/2+z,1/2-x,-y'
    57  '1/2+y,1/2-z,-x'
    58  '1/2+x,1/2-z,-y'
    59  '1/2+y,1/2-x,-z'
    60  '1/2+z,1/2-y,-x'
    61  '1/2-x,1/2+y,-z'
    62  '1/2-z,1/2+x,-y'
    63  '1/2-y,1/2+z,-x'
    64  '1/2-x,1/2+z,-y'
    65  '1/2-y,1/2+x,-z'
    66  '1/2-z,1/2+y,-x'
    67  '1/2-x,1/2-y,z'
    68  '1/2-z,1/2-x,y'
    69  '1/2-y,1/2-z,x'
    70  '1/2-x,1/2-z,y'
    71  '1/2-y,1/2-x,z'
    72  '1/2-z,1/2-y,x'
    73  '1/2+x,y,1/2+z'
    74  '1/2+z,x,1/2+y'
    75  '1/2+y,z,1/2+x'
    76  '1/2+x,z,1/2+y'
    77  '1/2+y,x,1/2+z'
    78  '1/2+z,y,1/2+x'
    79  '1/2+x,-y,1/2-z'
    80  '1/2+z,-x,1/2-y'
    81  '1/2+y,-z,1/2-x'
    82  '1/2+x,-z,1/2-y'
    83  '1/2+y,-x,1/2-z'
    84  '1/2+z,-y,1/2-x'
    85  '1/2-x,y,1/2-z'
    86  '1/2-z,x,1/2-y'
    87  '1/2-y,z,1/2-x'
    88  '1/2-x,z,1/2-y'
    89  '1/2-y,x,1/2-z'
    90  '1/2-z,y,1/2-x'
    91  '1/2-x,-y,1/2+z'
    92  '1/2-z,-x,1/2+y'
    93  '1/2-y,-z,1/2+x'
    94  '1/2-x,-z,1/2+y'
    95  '1/2-y,-x,1/2+z'
    96  '1/2-z,-y,1/2+x'

_cell_length_a                       10.5489(2)
_cell_length_b                       10.5489(2)
_cell_length_c                       10.5489(2)
_cell_angle_alpha                    90
_cell_angle_beta                     90
_cell_angle_gamma                    90
_cell_volume                       1173.87(4)
_cell_formula_units_Z                 1
_cell_measurement_temperature       300
_rigaku_reference_intensity_ratio     3.24
_rigaku_pref_orient_index_h 1
_rigaku_pref_orient_index_k 0
_rigaku_pref_orient_index_l 0
_pd_char_colour                      'brown'
_exptl_crystal_density_diffrn         2.06
_exptl_crystal_F_000                688.00

#==============================================================================
# EXPERIMENTAL DATA

_computing_data_collection           'Rigaku Ultima IV Control'
_diffrn_measurement_device_type      'Rigaku Ultima IV'
_diffrn_radiation_type               'Cu K\a'
_diffrn_radiation_wavelength          1.541865
_diffrn_measurement_method            θ/2θ
_diffrn_ambient_temperature         300

_pd_meas_2theta_range_min            10.0000
_pd_meas_2theta_range_max            70.0000
_pd_meas_2theta_range_inc             0.0100
_pd_meas_number_of_points          6001

_reflns_number_total                 25
_reflns_limit_h_min                   0
_reflns_limit_h_max                   7
_reflns_limit_k_min                   0
_reflns_limit_k_max                   7
_reflns_limit_l_min                   0
_reflns_limit_l_max                   7
_reflns_d_resolution_high             1.3733
_reflns_d_resolution_low              6.0904

#==============================================================================
# REFINEMENT DATA

_computing_cell_refinement           'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_structure_solution        ''
_computing_structure_refinement      'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_publication_material      'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_molecular_graphics        '?'
_refine_special_details
;
;
_pd_calc_method                      'Rietveld Refinement'
_refine_ls_weighting_scheme           sigma
_refine_ls_structure_factor_coef      Fsqd
_refine_ls_number_restraints          0
_refine_ls_number_constraints         0
_refine_ls_number_parameters         39
_refine_ls_matrix_type                full
_pd_proc_ls_pref_orient_corr
;
    March-Dollase
    h = 1, k = 0, l = 0, Ratio = 0.780(3)
;
_pd_proc_ls_prof_R_factor             0.0352
_pd_proc_ls_prof_wR_expected          0.0308
_pd_proc_ls_prof_wR_factor            0.0471
_refine_ls_goodness_of_fit_all        1.5223
_refine_ls_shift/su_max               0.0830

loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_Cromer_Mann_a1
    _atom_type_scat_Cromer_Mann_b1
    _atom_type_scat_Cromer_Mann_a2
    _atom_type_scat_Cromer_Mann_b2
    _atom_type_scat_Cromer_Mann_a3
    _atom_type_scat_Cromer_Mann_b3
    _atom_type_scat_Cromer_Mann_a4
    _atom_type_scat_Cromer_Mann_b4
    _atom_type_scat_Cromer_Mann_c
    _atom_type_scat_source
    'C' 'C' 0.017 0.009
      2.31000       1.02000       1.58860       0.865000
     20.8439       10.2075        0.568700     51.6512        0.215600
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
    'Fe' 'Fe' -1.188 3.202
     11.7695        7.35730       3.52220       2.30450
      4.76110       0.307200     15.3535       76.8805        1.03690
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
    'Mn' 'Mn' -0.575 2.809
     11.2819        7.35730       3.01930       2.24410
      5.34090       0.343200     17.8674       83.7543        1.08960
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
    'N' 'N' 0.029 0.018
     12.2126        3.13220       2.01250       1.16630
      0.005700      9.89330      28.9975        0.582600    -11.529
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
    'O' 'O' 0.046 0.032
      3.04850       2.28680       1.54630       0.867000
     13.2771        5.70110       0.323900     32.9089        0.250800
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
    'Rb' 'Rb' -0.573 1.610
     17.1784        9.64350       5.13990       1.52920
      1.78880      17.3151        0.274800    164.934         3.48730
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
    'Zn' 'Zn' -1.609 0.679
     14.0743        7.03180       5.16520       2.41000
      3.26550       0.233300     10.3163       58.7097        1.30410
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;

#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    Rb1  Rb  0.25          0.25          0.25         0.1037(12) Uiso 1
    Fe1  Fe  0.5           0.5           0.5           0.015198  Uiso 1
    Mn1  Mn  0             0             0             0.015198  Uiso 0.92
    C1   C   0             0             0.311791      0.031663  Uiso 1
    N1   N   0             0             0.213828      0.031663  Uiso 1
    O1   O   0.75          0.75          0.75          0.075991  Uiso 0.252
    O2   O   0.655         0.655         0.655         0.075991  Uiso 0.112
    Zn1  Zn  0             0             0             0.015198  Uiso 0.08
#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_publ_flag
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    Fe1  C1   1.98540(4) yes . 26_555
    Fe1  C1   1.98540(4) yes . 38_655
    Fe1  C1   1.98540(4) yes . 49_555
    Fe1  C1   1.98540(4) yes . 55_556
    Fe1  C1   1.98540(4) yes . 75_555
    Fe1  C1   1.98540(4) yes . 81_565
    Mn1  N1   2.25565(5) yes . .
    Mn1  N1   2.25565(5) yes . 2_555
    Mn1  N1   2.25565(5) yes . 3_555
    Mn1  N1   2.25565(5) yes . 7_555
    Mn1  N1   2.25565(5) yes . 9_555
    Mn1  N1   2.25565(5) yes . 14_555
    O1   O2   1.73576(2) yes . .
    O1   O2   1.73576(2) yes . 31_566
    O1   O2   1.73576(2) yes . 67_665
    O1   O2   1.73576(2) yes . 85_656
    N1   Zn1  2.25565(5) yes . .
    C1   N1   1.03340(2) yes . .
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_publ_flag
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    Fe1  C1   N1   180 yes 49_445 . .
    Mn1  N1   Zn1  0 yes . . .
    Mn1  N1   C1   180 yes . . .
    N1   Zn1  N1   90 yes . . 14_555
    N1   Zn1  N1   90 yes . . 9_555
    N1   Zn1  N1   180 yes . . 7_555
    N1   Zn1  N1   90 yes . . 3_555
    N1   Zn1  N1   90 yes . . 2_555
    N1   Zn1  N1   90 yes 9_555 . 14_555
    N1   Zn1  N1   90 yes 2_555 . 7_555
    N1   Zn1  N1   90 yes 2_555 . 9_555
    N1   Zn1  N1   180 yes 2_555 . 14_555
    N1   Zn1  N1   90 yes 3_555 . 7_555
    N1   Zn1  N1   90 yes 7_555 . 14_555
    N1   Zn1  N1   90 yes 7_555 . 9_555
    N1   Zn1  N1   180 yes 3_555 . 9_555
    N1   Zn1  N1   90 yes 3_555 . 14_555
    N1   Zn1  N1   90 yes 2_555 . 3_555
    N1   Mn1  N1   180 yes 3_555 . 9_555
    N1   Mn1  N1   90 yes . . 3_555
    N1   Mn1  N1   90 yes . . 2_555
    N1   Mn1  N1   90 yes 2_555 . 7_555
    N1   Mn1  N1   90 yes 3_555 . 14_555
    N1   Mn1  N1   90 yes 7_555 . 9_555
    N1   Mn1  N1   90 yes 3_555 . 7_555
    N1   Mn1  N1   90 yes 2_555 . 3_555
    N1   Mn1  N1   90 yes 9_555 . 14_555
    N1   Mn1  N1   90 yes 7_555 . 14_555
    N1   Mn1  N1   90 yes . . 14_555
    N1   Mn1  N1   90 yes . . 9_555
    N1   Mn1  N1   180 yes . . 7_555
    N1   Mn1  N1   180 yes 2_555 . 14_555
    N1   Mn1  N1   90 yes 2_555 . 9_555
    C1   Fe1  C1   90 yes 26_555 . 49_555
    C1   Fe1  C1   90 yes 26_555 . 55_556
    C1   Fe1  C1   180 yes 26_555 . 38_655
    C1   Fe1  C1   90 yes 49_555 . 75_555
    C1   Fe1  C1   90 yes 26_555 . 75_555
    C1   Fe1  C1   90 yes 26_555 . 81_565
    C1   Fe1  C1   90 yes 38_655 . 49_555
    C1   Fe1  C1   90 yes 38_655 . 55_556
    C1   Fe1  C1   90 yes 38_655 . 75_555
    C1   Fe1  C1   90 yes 38_655 . 81_565
    C1   Fe1  C1   180 yes 49_555 . 55_556
    C1   Fe1  C1   90 yes 49_555 . 81_565
    C1   Fe1  C1   90 yes 55_556 . 75_555
    C1   Fe1  C1   90 yes 55_556 . 81_565
    C1   Fe1  C1   180 yes 75_555 . 81_565
    C1   N1   Zn1  180 yes . . .


loop_
_pd_proc_point_id
_pd_proc_2theta_corrected
_pd_proc_d_spacing
_pd_calc_intensity_net
_pd_proc_intensity_net
_pd_peak_width_2theta

1	14.5321	6.0904	262.89	284.37	0.1334
2	16.7954	5.27444	312.72	329.82	0.1305
3	23.8389	3.72959	609.3	633.09	0.1251
4	28.0311	3.18061	157.09	152.82	0.1248
5	29.3048	3.0452	65.27	66.38	0.1252
6	33.9658	2.63722	454.07	410.71	0.1284
7	37.1195	2.42008	48.63	62.28	0.1322
8	38.1205	2.3588	70.89	71.96	0.1337
9	41.9219	2.15328	136.03	152.81	0.1406
10	44.5969	2.03013	28.31	27.34	0.1464
11	44.5969	2.03013	7.21	7.98	0.1464
12	48.796	1.8648	154.98	160.77	0.1573
13	51.1893	1.78309	21.35	25.56	0.1644
14	51.9692	1.75815	28.76	25.54	0.1668
15	51.9692	1.75815	13.82	13.29	0.1668
16	55.0104	1.66793	121.67	141.71	0.1769
17	57.2186	1.60869	5.71	0	0.1848
18	57.9425	1.5903	1.61	0	0.1875
19	60.7834	1.5226	28.7	22.7	0.1985
20	62.863	1.47714	4.63	0	0.2071
21	62.863	1.47714	2.71	0	0.2071
22	63.5475	1.46287	30.58	38.45	0.21
23	66.2467	1.40965	72.76	94.54	0.2219
24	68.2347	1.37335	4.23	7.61	0.2311
25	68.2347	1.37335	1.94	3.8	0.2311

_vrf_PLAT902_global
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....
RESPONSE: The reflection information is embedded in the
CIF file from line 632. Data include the list of 2theta
value, d spacing,the observed peak intensity, the
calculated peak intensity, and FWHM of the peak.
;
# end Validation Reply Form
