data_30r5-006
_audit_creation_date               2025-03-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          Hg9Ga4Se4Cl16
_chemical_formula_moiety           'Hg9 Se4, 4(Cl4 Ga)'
_chemical_formula_sum              'Cl16 Ga4 Hg9 Se4'
_chemical_formula_weight           2967.23
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ga' 'Ga' 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Hg' 'Hg' -2.3894 9.2266
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Se' 'Se' -0.0929 2.2259
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                     12.3962(8)
_cell_length_b                     7.1340(5)
_cell_length_c                     42.127(3)
_cell_angle_alpha                  90
_cell_angle_beta                   93.799(2)
_cell_angle_gamma                  90
_cell_volume                       3717.3(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9933
_cell_measurement_temperature      298.00
_cell_measurement_theta_max        27.331
_cell_measurement_theta_min        2.908
_shelx_estimated_absorpt_T_max     0.662
_shelx_estimated_absorpt_T_min     0.499
_exptl_absorpt_coefficient_mu      44.923
_exptl_absorpt_correction_T_max    0.0468
_exptl_absorpt_correction_T_min    0.0153
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1526 before and 0.0739 after correction.
The Ratio of minimum to maximum transmission is 0.3269.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear yellowish yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     yellowish
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      5.302
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               5008
_exptl_crystal_preparation         ?
_exptl_crystal_size_max            0.018
_exptl_crystal_size_mid            0.014
_exptl_crystal_size_min            0.01
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0605
_diffrn_reflns_av_unetI/netI       0.0386
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -9
_diffrn_reflns_limit_l_max         54
_diffrn_reflns_limit_l_min         -54
_diffrn_reflns_number              34982
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.996
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.464
_diffrn_reflns_theta_min           2.908
_diffrn_ambient_temperature        298.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.996
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_source_current             1.4
_diffrn_source_power               0.07
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3692
_reflns_number_total               4250
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.180
_refine_diff_density_min           -1.240
_refine_diff_density_rms           0.309
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.137
_refine_ls_hydrogen_treatment      undef
_refine_ls_matrix_type             full
_refine_ls_number_parameters       150
_refine_ls_number_reflns           4250
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0534
_refine_ls_R_factor_gt             0.0463
_refine_ls_restrained_S_all        1.137
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0429P)²+151.4858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1177
_refine_ls_wR_factor_ref           0.1213
_refine_special_details            ?
_olex2_refinement_description
;
;
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Hg1 Hg 0.63251(5) 0.31431(8) 0.61035(2) 0.04553(17) Uani 1 1 d . . . . .
 Hg2 Hg 0.38223(4) 0.56317(8) 0.60987(2) 0.04522(17) Uani 1 1 d . . . . .
 Hg3 Hg 0.26664(5) 0.77745(8) 0.52994(2) 0.04547(16) Uani 1 1 d . . . . .
 Hg4 Hg 0.48239(6) 0.32103(11) 0.68881(2) 0.0596(2) Uani 1 1 d . . . . .
 Hg5 Hg 0.500000 0.33813(19) 0.750000 0.0777(4) Uani 1 2 d S T P . .
 Ga1 Ga 0.31709(13) 0.8067(2) 0.69540(4) 0.0381(3) Uani 1 1 d . . . . .
 Ga2 Ga 0.11979(12) 0.31400(19) 0.55658(3) 0.0338(3) Uani 1 1 d . . . . .
 Se1 Se 0.31029(11) 0.86382(19) 0.58837(3) 0.0385(3) Uani 1 1 d . . . . .
 Se2 Se 0.45098(11) 0.25674(19) 0.62793(3) 0.0383(3) Uani 1 1 d . . . . .
 Cl1 Cl 0.4752(3) 0.8045(6) 0.67561(12) 0.0601(10) Uani 1 1 d . . . . .
 Cl2 Cl 0.3273(6) 0.7903(10) 0.74583(11) 0.0955(19) Uani 1 1 d . . . . .
 Cl3 Cl 0.2313(3) 0.5657(5) 0.67321(10) 0.0528(9) Uani 1 1 d . . . . .
 Cl4 Cl 0.2287(3) 1.0490(6) 0.67619(11) 0.0562(10) Uani 1 1 d . . . . .
 Cl5 Cl 0.2836(3) 0.3152(6) 0.54156(10) 0.0504(9) Uani 1 1 d . . . . .
 Cl6 Cl 0.1300(3) 0.3055(6) 0.60844(9) 0.0533(9) Uani 1 1 d . . . . .
 Cl7 Cl 0.0333(3) 0.0639(5) 0.54066(10) 0.0524(9) Uani 1 1 d . . . . .
 Cl8 Cl 0.0343(3) 0.5667(5) 0.54169(10) 0.0493(8) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Hg1 Se1 2.4718(15) 3_545 ?
 Hg1 Se2 2.4498(15) . ?
 Hg2 Se1 2.4717(15) . ?
 Hg2 Se2 2.4491(15) . ?
 Hg3 Hg3 2.5593(11) 7_566 ?
 Hg3 Se1 2.5600(15) . ?
 Hg4 Hg5 2.5755(6) . ?
 Hg4 Se2 2.6090(15) . ?
 Ga1 Cl1 2.180(4) . ?
 Ga1 Cl2 2.123(5) . ?
 Ga1 Cl3 2.198(4) . ?
 Ga1 Cl4 2.174(4) . ?
 Ga2 Cl5 2.167(4) . ?
 Ga2 Cl6 2.181(4) . ?
 Ga2 Cl7 2.165(4) . ?
 Ga2 Cl8 2.163(4) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 Se2 Hg1 Se1 175.44(5) . 3_545 ?
 Se2 Hg2 Se1 176.46(5) . . ?
 Hg3 Hg3 Se1 174.00(5) 7_566 . ?
 Hg5 Hg4 Se2 171.66(5) . . ?
 Hg4 Hg5 Hg4 174.57(7) 2_656 . ?
 Cl1 Ga1 Cl3 104.69(18) . . ?
 Cl2 Ga1 Cl1 112.7(3) . . ?
 Cl2 Ga1 Cl3 112.2(2) . . ?
 Cl2 Ga1 Cl4 114.3(2) . . ?
 Cl4 Ga1 Cl1 107.91(18) . . ?
 Cl4 Ga1 Cl3 104.23(17) . . ?
 Cl5 Ga2 Cl6 107.43(17) . . ?
 Cl7 Ga2 Cl5 111.53(17) . . ?
 Cl7 Ga2 Cl6 106.37(17) . . ?
 Cl8 Ga2 Cl5 111.27(16) . . ?
 Cl8 Ga2 Cl6 107.98(17) . . ?
 Cl8 Ga2 Cl7 111.96(17) . . ?
 Hg1 Se1 Hg3 100.89(5) 3_455 . ?
 Hg2 Se1 Hg1 92.73(5) . 3_455 ?
 Hg2 Se1 Hg3 101.05(5) . . ?
 Hg1 Se2 Hg4 100.80(5) . . ?
 Hg2 Se2 Hg1 93.68(5) . . ?
 Hg2 Se2 Hg4 100.06(5) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
