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_7117695
_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         'C72 H66 N2 Sn Bi Cl3, 2 (C H2 Cl2)'
_chemical_formula_sum            'C74 H70 Bi Cl7 N2 Sn'
_chemical_formula_weight         1563.14
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                75.620(2)
_cell_angle_beta                 86.231(2)
_cell_angle_gamma                80.569(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5190(9)
_cell_length_b                   14.7566(11)
_cell_length_c                   22.9059(19)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.0417
_cell_measurement_theta_min      2.1893
_cell_volume                     3396.4(5)
_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 0.993
_diffrn_measured_fraction_theta_max 0.990
_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  0.0931
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_laue_measured_fraction_full 0.993
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            100106
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.500
_diffrn_reflns_theta_min         2.251
_exptl_absorpt_coefficient_mu    3.273
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         20494
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0277P)^2^+1.0904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                13584
_reflns_number_total             20494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc04516a2.cif
_cod_data_source_block           ch064_4CH2Cl2_[Cl3SnBi(NtBuAr)2]
_cod_database_code               7117695
_shelx_estimated_absorpt_t_min   0.606
_shelx_estimated_absorpt_t_max   0.880
_shelxl_version_number           2013-4
_shelx_res_checksum              19760