Neutral and cationic bismuth compounds supported by bis(amidodimethyl)disiloxane ligands.
Schwamm, R. J.; Coles, M. P.; Fitchett, C. M.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4066–4074; doi:10.1039/c7dt00230k

data_7042269
_publ_section_title
;
 Neutral and cationic bismuth compounds supported by
 bis(amidodimethyl)disiloxane ligands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4066
_journal_page_last               4074
_journal_paper_doi               10.1039/c7dt00230k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C28 H46 Bi N2 O Si2, Cl7 Ga2'
_chemical_formula_sum            'C28 H46 Bi Cl7 Ga2 N2 O Si2'
_chemical_formula_weight         1079.42
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.17 svn.r2891 for OlexSys, GUI svn.r4773)
;
_audit_update_record
;
2017-01-19 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9450(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.05327(18)
_cell_length_b                   10.2526(3)
_cell_length_c                   39.4446(10)
_cell_measurement_reflns_used    12940
_cell_measurement_temperature    281.98(10)
_cell_measurement_theta_max      32.1810
_cell_measurement_theta_min      2.8960
_cell_volume                     4060.27(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      281.98(10)
_diffrn_detector_area_resol_mean 5.3250
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0087037000
_diffrn_orient_matrix_UB_12      0.0585416000
_diffrn_orient_matrix_UB_13      -0.0092186000
_diffrn_orient_matrix_UB_21      -0.0314155000
_diffrn_orient_matrix_UB_22      -0.0291689000
_diffrn_orient_matrix_UB_23      -0.0146171000
_diffrn_orient_matrix_UB_31      -0.0626989000
_diffrn_orient_matrix_UB_32      0.0226927000
_diffrn_orient_matrix_UB_33      0.0049951000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            31043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.822
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.341
_refine_diff_density_min         -2.566
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.367
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7987
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.371
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+40.5561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7454
_reflns_number_total             7987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00230k2.cif
_cod_data_source_block           Compound-4c-55mc17
_cod_depositor_comments
'Adding full bibliography for 7042266--7042269.cif.'
_cod_original_cell_volume        4060.27(16)
_cod_database_code               7042269
_shelxl_version_number           2014-1
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.022) H4(0.024) H5(0.022) H7(0.018) H8A(0.034) H8B(0.034)
 H8C(0.034) H9A(0.036) H9B(0.036) H9C(0.036) H10(0.026) H11A(0.055) H11B(0.055)
 H11C(0.055) H12A(0.058) H12B(0.058) H12C(0.058) H13A(0.047) H13B(0.047)
 H13C(0.047) H14A(0.037) H14B(0.037) H14C(0.037) H15A(0.074) H15B(0.074)
 H15C(0.074) H16A(0.079) H16B(0.079) H16C(0.079) H19(0.022) H20(0.024)
 H21(0.022) H23(0.019) H24A(0.04) H24B(0.04) H24C(0.04) H25A(0.036) H25B(0.036)
 H25C(0.036) H26(0.02) H27A(0.041) H27B(0.041) H27C(0.041) H28A(0.042)
 H28B(0.042) H28C(0.042)
 Fixed X: H3(0.1165) H4(0.1863) H5(0.3134) H7(0.2073) H8A(0.2538) H8B(0.1382)
 H8C(0.1054) H9A(-0.0406) H9B(-0.0255) H9C(0.0081) H10(0.448) H11A(0.4925)
 H11B(0.5727) H11C(0.5868) H12A(0.2492) H12B(0.3669) H12C(0.2781) H13A(0.6509)
 H13B(0.7115) H13C(0.6056) H14A(0.4565) H14B(0.562) H14C(0.4106) H15A(0.6143)
 H15B(0.7169) H15C(0.6685) H16A(0.4137) H16B(0.5681) H16C(0.4749) H19(0.1136)
 H20(0.1635) H21(0.3072) H23(0.226) H24A(0.1856) H24B(0.2176) H24C(0.3265)
 H25A(0.0053) H25B(0.0083) H25C(-0.0119) H26(0.4793) H27A(0.3223) H27B(0.4165)
 H27C(0.2869) H28A(0.585) H28B(0.6096) H28C(0.5046)
 Fixed Y: H3(0.8662) H4(0.6826) H5(0.5293) H7(0.9634) H8A(1.0877) H8B(1.1483)
 H8C(1.0692) H9A(0.9028) H9B(0.9996) H9C(0.8514) H10(0.5474) H11A(0.433)
 H11B(0.3973) H11C(0.5364) H12A(0.4321) H12B(0.3331) H12C(0.3706) H13A(0.6949)
 H13B(0.8344) H13C(0.7806) H14A(1.0388) H14B(1.072) H14C(1.0644) H15A(0.6747)
 H15B(0.7682) H15C(0.6421) H16A(1.0074) H16B(1.0109) H16C(0.9456) H19(0.6483)
 H20(0.4307) H21(0.3389) H23(0.8757) H24A(0.8699) H24B(0.9951) H24C(0.8871)
 H25A(0.8152) H25B(0.939) H25C(0.8004) H26(0.4995) H27A(0.2716) H27B(0.3092)
 H27C(0.3903) H28A(0.4109) H28B(0.3276) H28C(0.2817)
 Fixed Z: H3(0.2347) H4(0.207) H5(0.2361) H7(0.3182) H8A(0.2694) H8B(0.2895)
 H8C(0.2561) H9A(0.2847) H9B(0.3155) H9C(0.3207) H10(0.3206) H11A(0.2569)
 H11B(0.2908) H11C(0.2749) H12A(0.3198) H12B(0.3169) H12C(0.2846) H13A(0.3223)
 H13B(0.3179) H13C(0.2909) H14A(0.3053) H14B(0.3347) H14C(0.3421) H15A(0.4594)
 H15B(0.4432) H15C(0.4238) H16A(0.4294) H16B(0.4373) H16C(0.4631) H19(0.5063)
 H20(0.5097) H21(0.4729) H23(0.4464) H24A(0.5169) H24B(0.496) H24C(0.5023)
 H25A(0.4375) H25B(0.4608) H25C(0.4766) H26(0.4089) H27A(0.4104) H27B(0.3815)
 H27C(0.3866) H28A(0.4594) H28B(0.427) H28C(0.4525)
;