<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-Hexamethylguanidinium di-μ~3~-chlorido-tetra-μ~2~-chlorido-decachloridotetrabismuthate acetonitrile disolvate
Tiritiris, Ioannis; Knobloch, Georg; Saur, Stefan; Kantlehner, Willi; IUCrData 1 (2016) x160317–; doi:10.1107/S2414314616003175

data_1542757
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-Hexamethylguanidinium
 di-\m~3~-chlorido-tetra-\m~2~-chlorido-decachloridotetrabismuthate
 acetonitrile disolvate
;
_journal_coeditor_code           ZL4006
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160317
_journal_paper_doi               10.1107/S2414314616003175
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '(C7 H18 N3)4 [Bi4 Cl16], 2C2 H3 N'
_chemical_formula_moiety         '4(C7 H18 N3 +), Bi4 Cl16 4-, 2(C2 H3 N)'
_chemical_formula_sum            'C32 H78 Bi4 Cl16 N14'
_chemical_formula_weight         2062.20
_chemical_name_systematic
;<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-Hexamethylguanidinium
di-\m~3~-chlorido-tetra-\m~2~-chlorido-decachloridotetrabismuthate
acetonitrile disolvate
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.782(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6427(6)
_cell_length_b                   18.8486(11)
_cell_length_c                   15.1377(9)
_cell_measurement_reflns_used    70365
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.579
_cell_measurement_theta_min      1.747
_cell_volume                     3325.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\f scans, and \w scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            70365
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.579
_diffrn_reflns_theta_min         1.747
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.229
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, 1995
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.816
_refine_diff_density_min         -1.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         10188
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0113P)^2^+0.8846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0355
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                8598
_reflns_number_total             10188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zl4006sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3325.9(3)
_cod_database_code               1542757
_cod_database_fobs_code          1542757
_shelx_hkl_checksum              65133
_shelx_res_checksum              27456