<i>catena</i>-Poly[heptylenediammonium [[tetrachloridobismuthate(III)]-μ-chlorido]]
Ouasri, Ali; Rhandour, Ali; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 69 (2013) m437–; doi:10.1107/S1600536813018102

data_2238419
_publ_section_title
;
 <i>catena</i>-Poly[heptylenediammonium
 [[tetrachloridobismuthate(III)]-\m-chlorido]]
;
_journal_coeditor_code           RZ5076
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m437
_journal_paper_doi               10.1107/S1600536813018102
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C7 H20 N2) [Bi Cl5]'
_chemical_formula_moiety         'Bi Cl5, C7 H20 N2'
_chemical_formula_sum            'C7 H20 Bi Cl5 N2'
_chemical_formula_weight         518.48
_chemical_name_systematic
;
<i>catena</i>-Poly[heptylenediammonium
[[tetrachloridobismuthate(III)]-\m-chlorido]]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2451(5)
_cell_length_b                   16.5509(6)
_cell_length_c                   15.8934(6)
_cell_measurement_reflns_used    3559
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.46
_cell_volume                     3221.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX Diffractometer'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26890
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    11.753
_exptl_absorpt_correction_T_max  0.6398
_exptl_absorpt_correction_T_min  0.5121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.958
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+4.1437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                2700
_reflns_number_total             3559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz5076.cif
_cod_data_source_block           I
_cod_database_code               2238419
_cod_database_fobs_code          2238419