Metal-coordinated distibene and dibismuthene dications - isoelectronic analogues of butadiene dications.
Weinert, Hanns M.; Schulte, Yannick; Gehlhaar, Alexander; Wölper, Christoph; Haberhauer, Gebhard; Schulz, Stephan; Chemical communications (Cambridge, England) 59 (2023) 7755–7758; doi:10.1039/d3cc01844j

data_7131814
_publ_section_title
;
 Metal-coordinated distibene and dibismuthene dications - isoelectronic
 analogues of butadiene dications.
;
_journal_issue                   50
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7755
_journal_page_last               7758
_journal_paper_doi               10.1039/d3cc01844j
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C62 H86 Cl4 F6 Ga2 N4 O6 S2 Sb2'
_chemical_formula_weight         1686.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-01-19 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.3345(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.5361(13)
_cell_length_b                   15.2489(7)
_cell_length_c                   21.8879(11)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      80.29
_cell_measurement_theta_min      3.52
_cell_volume                     7403.7(6)
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            139400
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.918
_diffrn_reflns_theta_min         3.517
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    8.937
_exptl_absorpt_correction_T_max  0.06
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
 Crystal faces:

     H       K       L      d(mm)

  -1.000   0.000   1.000   0.13100
   1.000   0.000  -1.000   0.17400
   1.000  -1.000   1.000   0.16000
   0.000  -1.000   1.000   0.19900
   1.000  -1.000   0.000   0.21800
  -1.000   1.000   0.000   0.12000
   0.000   1.000   0.000   0.13700
   1.000   1.000   0.000   0.11100
  -1.000  -1.000   0.000   0.21600
   1.000   0.000   0.000   0.14100
  -1.000   0.000   0.000   0.18600
   1.000   1.000   1.000   0.13100
   0.000  -1.000  -1.000   0.25600
   0.000   1.000   1.000   0.11700
   1.000  -1.000  -1.000   0.25000
  -1.000   0.000  -1.000   0.23500
   1.000   0.000   1.000   0.15600
   0.000   0.000  -1.000   0.23800
   0.000   0.000   1.000   0.15200

  19 Faces  +  34 Corners  =  51 Edges  +  2
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       prism
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.348
_refine_diff_density_max         3.275
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         8118
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0941P)^2^+20.0383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8113
_reflns_number_total             8118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01844j2.cif
_cod_data_source_block           mw_073_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7131814
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.103
_shelx_estimated_absorpt_t_max   0.147
_shelx_res_checksum              16075