Bismuthanylstibanes.
Marczenko, Katherine M.; Chitnis, Saurabh S.; Chemical communications (Cambridge, England) 56 (2020) 8015–8018; doi:10.1039/d0cc00254b

data_7125898
_publ_section_title
;
 Bismuthanylstibanes.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8015
_journal_page_last               8018
_journal_paper_doi               10.1039/d0cc00254b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C38 H60 Bi N4 S Sb Si4'
_chemical_formula_sum            'C38 H60 Bi N4 S Sb Si4'
_chemical_formula_weight         1048.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-01-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-07 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.2140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5940(6)
_cell_length_b                   12.7708(4)
_cell_length_c                   21.9816(8)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      72.17
_cell_measurement_theta_min      2.80
_cell_volume                     4424.9(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      116
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            106069
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.252
_diffrn_reflns_theta_min         2.803
_exptl_absorpt_coefficient_mu    14.264
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1125 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.7175.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.0921
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.047
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0178
_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^)+(0.0172P)^2^+6.3734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8657
_reflns_number_total             8717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00254b2.cif
_cod_data_source_block           etnapthsbsbinapthme
_cod_depositor_comments
'Adding full bibliography for 7125895--7125899.cif.'
_cod_database_code               7125898
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00O(H00C,H00D), C00S(H00L,H00M), C00X(H00R,H00S), C00Z(H00Z,
 H), C014(H01G,H01H)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00I(H00I), C00K(H00K), C00P(H00P), C00T(H00T),
 C00U(H00U), C00V(H00V), C012(H012), C013(H013), C016(H016), C019(H019)
2.c Idealised Me refined as rotating group:
 C00R(H00E,H00G,H00J), C00W(H00N,H00O,H00Q), C00Y(H00W,H00X,H00Y), C010(H01A,
 H01B,H01C), C011(H01D,H01E,H01F), C015(H01I,H01J,H01K), C017(H01L,H01M,H01N),
 C018(H01O,H01P,H01Q), C01A(H01R,H01S,H01T), C01B(H01U,H01V,H01W), C01C(H01X,
 H01Y,HA), C01D(H01Z,HB,HC)
;
_shelx_res_checksum              73117
_olex2_submission_special_instructions 'No special instructions were received'