A neutral low-coordinate heterocyclic bismuth-in species
C. Hering-Junghans; A. Schulz; A. Villinger; Chem.Commun. 51 (2015) 13834–; doi:10.1039/C5cc04516A

data_7117694
_publ_section_title
;
 A neutral low-coordinate heterocyclic bismuth-in species
;
_journal_name_full               Chem.Commun.
_journal_page_first              13834
_journal_paper_doi               10.1039/C5cc04516A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C36 H33 Cl4 N Sb2, 2(C6 H5 F)'
_chemical_formula_sum            'C48 H43 Cl4 F2 N Sb2'
_chemical_formula_weight         1057.13
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-31 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.2400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2248(8)
_cell_length_b                   10.8555(5)
_cell_length_c                   26.4376(12)
_cell_measurement_reflns_used    5191
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      2.40
_cell_volume                     4470.6(4)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            85218
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_min         2.040
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       rod
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         16169
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0355P)^2^+3.5296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                11230
_reflns_number_total             16169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc04516a2.cif
_cod_data_source_block           ch019_3_tBuArN(SbCl2)2
_cod_database_code               7117694
_shelx_estimated_absorpt_t_min   0.523
_shelx_estimated_absorpt_t_max   0.890
_shelxl_version_number           2013-4
_shelx_res_checksum              67215