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

data_7125897
_publ_section_title
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 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 Sb Si4'
_chemical_formula_sum            'C38 H60 Bi N4 Sb Si4'
_chemical_formula_weight         1015.99
_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
_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                 100.049(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.7764(8)
_cell_length_b                   9.9748(4)
_cell_length_c                   42.2992(15)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.09
_cell_measurement_theta_min      4.25
_cell_volume                     8631.6(6)
_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      115
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_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  0.0536
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            60586
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.206
_diffrn_reflns_theta_min         2.121
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.164
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1386 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.6619.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       plate
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.0921
_exptl_crystal_size_mid          0.0576
_exptl_crystal_size_min          0.0206
_refine_diff_density_max         3.114
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+96.2841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7328
_reflns_number_total             8363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00254b2.cif
_cod_data_source_block           final
_cod_depositor_comments
'Adding full bibliography for 7125895--7125899.cif.'
_cod_database_code               7125897
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.759
_shelx_estimated_absorpt_t_min   0.355
_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:
 C27(H27A,H27B), C29(H29A,H29B), C37(H37A,H37B), C33(H33A,H33B), C35(H35A,
 H35B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C18(H18), C20(H20), C10(H10), C8(H8), C1(H1), C14(H14), C19(H19),
 C15(H15), C5(H5), C16(H16), C6(H6)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,
 H28C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C), C26(H26A,
 H26B,H26C), C38(H38A,H38B,H38C), C23(H23A,H23B,H23C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C)
;
_shelx_res_checksum              9403
_olex2_submission_special_instructions 'No special instructions were received'