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_7131821
_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            'C118 H90 B2 F44 Ga2 N4 Sb2'
_chemical_formula_weight         2804.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                66.932(5)
_cell_angle_beta                 67.280(5)
_cell_angle_gamma                74.700(5)
_cell_formula_units_Z            1
_cell_length_a                   14.5284(17)
_cell_length_b                   14.8141(16)
_cell_length_c                   15.7805(18)
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.24
_cell_measurement_theta_min      2.72
_cell_volume                     2856.9(6)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_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(v2019.1-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            296022
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.403
_diffrn_reflns_theta_min         1.734
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_correction_T_min  0.19
_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   0.000   0.11600
   1.000   0.000   0.000   0.11200
  -1.000   0.000   1.000   0.10600
  -1.000  -1.000   0.000   0.14700
   1.000   1.000  -1.000   0.18300
   0.000   0.000  -1.000   0.17400
   0.000   0.000   1.000   0.07700
  -1.000  -1.000  -1.000   0.16000
  -1.000   0.000  -1.000   0.14600
   0.000   1.000   0.000   0.21600
  -1.000   1.000   0.000   0.16200
  -1.000   1.000   1.000   0.14200
   1.000   0.000   2.000   0.12200
   2.000  -1.000   2.000   0.18500
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.591
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.232
_refine_diff_density_max         3.022
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         27796
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+3.1341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22251
_reflns_number_total             27796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01844j2.cif
_cod_data_source_block           mw_155_3m
_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_database_code               7131821
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.574
_shelx_estimated_absorpt_t_max   0.791
_shelx_res_checksum              53539