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

data_7125899
_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         'C44 H72 Bi N4 Sb Si4'
_chemical_formula_sum            'C44 H72 Bi N4 Sb Si4'
_chemical_formula_weight         1100.14
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-29 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.6560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5482(4)
_cell_length_b                   12.2644(5)
_cell_length_c                   19.2011(8)
_cell_measurement_reflns_used    4778
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      72.17
_cell_measurement_theta_min      2.80
_cell_volume                     2432.77(17)
_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      115.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Quest Photon II'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1761
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            130846
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.237
_diffrn_reflns_theta_min         4.304
_exptl_absorpt_coefficient_mu    12.609
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0435 before and 0.0381 after correction. The Ratio of minimum to maximum transmission is 0.9410. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.056
_refine_diff_density_max         3.260
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+5.8005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4774
_reflns_number_total             4778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00254b2.cif
_cod_data_source_block           p21c
_cod_depositor_comments
'Adding full bibliography for 7125895--7125899.cif.'
_cod_database_code               7125899
_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. Shared sites
{Bi01, Sb01}
3. Uiso/Uaniso restraints and constraints
Uanis(Bi01) = Uanis(Sb01)
4. Others
 Fixed Sof: Bi01(0.5) Sb01(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00D(H00D,H00E), C00E(H00F,H00G), C00J(H00N,H00O), C00M(H00T,
 H00U), C00N(H00V,H00W)
5.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00C), C00F(H00H), C00G(H00I), C00H(H00J), C00L(H00S)
5.c Idealised Me refined as rotating group:
 C00I(H00K,H00L,H00M), C00K(H00P,H00Q,H00R), C00O(H00X,H00Y,H), C00P(H00Z,HA,
 HB), C00Q(H00,HC,HD), C00R(H0AA,HE,HF)
;
_shelx_res_checksum              25888
_olex2_submission_special_instructions 'No special instructions were received'