Bis(piperazinium) di-μ-chloro-pentachlorotriiododibismuthate(III) tetrahydrate
Ping-Fan Wu; Xiang-Gao Meng; Wen-Jia Chen; Dong-Sheng Li; Yong-Ge Wei; Acta Crystallographica Section E 61 (2005) m2133–m2135; doi:10.1107/S1600536805030424

data_2207050
_publ_section_title
;
 Bis(piperazinium) di-\m-chloro-pentachlorotriiododibismuthate(III)
 tetrahydrate
;
_journal_coeditor_code           RN6062
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2133
_journal_page_last               m2135
_journal_paper_doi               10.1107/S1600536805030424
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C4 H12 N2)2 [Bi2 Cl7 I3], 4H2 O'
_chemical_formula_moiety         '2C4 H12 N2 2+, Bi2 Cl7 I3 4-, 4H2 O'
_chemical_formula_sum            'C8 H32 Bi2 Cl7 I3 N4 O4'
_chemical_formula_weight         1295.19
_chemical_name_common
'dipiperazinium heptachloro-triiododibismuthate'
_chemical_name_systematic
;
 Bis(piperazinium) di-\m-chloro-pentachloro-triiododibismuthate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.328(2)
_cell_angle_beta                 108.678(2)
_cell_angle_gamma                110.504(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2076(8)
_cell_length_b                   10.4721(11)
_cell_length_c                   10.7474(11)
_cell_measurement_reflns_used    1080
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.50
_cell_volume                     789.18(14)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean '1.47 X 0.47 mm'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4283
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.681
_exptl_absorpt_correction_T_max  0.053
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick 1996)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.612
_refine_diff_density_min         -1.817
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+3.4558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                2828
_reflns_number_total             3026
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn6062.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2207050
_cod_database_fobs_code          2207050