Bisstibane−Distibane conversion via consecutive single-electron oxidation and reduction reaction
Gehlhaar, Alexander; Weinert, Hanns Micha; Wölper, Christoph; Semleit, Nina; Haberhauer, Gebhard; Schulz, Stephan; Chemical Communications  (2022) –; doi:10.1039/D2CC01986H

data_7130086
_publ_section_title
;
 Bisstibane&#x2212;Distibane conversion via consecutive single-electron
 oxidation and reduction reaction
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01986H
_journal_year                    2022
_chemical_formula_sum            'C70 H98 Bi2'
_chemical_formula_weight         1357.44
_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
;
2022-03-09 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.0432(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.169(3)
_cell_length_b                   10.4618(8)
_cell_length_c                   18.2971(14)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      80.03
_cell_measurement_theta_min      2.75
_cell_volume                     6144.5(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.953
_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  0.0607
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            70130
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.540
_diffrn_reflns_theta_min         2.753
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    11.390
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.118
_refine_diff_density_max         6.445
_refine_diff_density_min         -2.252
_refine_diff_density_rms         0.217
_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     338
_refine_ls_number_reflns         6421
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0752P)^2^+56.5502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6227
_reflns_number_total             6421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc01986h2.cif
_cod_data_source_block           alf_155m
_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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        6144.4(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7130086
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.088
_shelx_estimated_absorpt_t_max   0.347
_shelx_res_checksum              47027
_shelx_hkl_checksum              30807