Poly[1,4-bis(ammoniomethyl)cyclohexane [di-μ-bromido-dibromidoplumbate(II)]]
Rayner, Matthew Kyle; Billing, David Gordon; Acta Crystallographica Section E 66 (2010) m658–; doi:10.1107/S1600536810016806

data_2226322
_publ_section_title
;
 Poly[1,4-bis(ammoniomethyl)cyclohexane
 [di-\m-bromido-dibromidoplumbate(II)]]
;
_journal_coeditor_code           WM2338
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m658
_journal_paper_doi               10.1107/S1600536810016806
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C8 H20 N2) [Pb Br4]'
_chemical_formula_moiety         'C8 H20 N2 2+, Br4 Pb 2-'
_chemical_formula_sum            'C8 H20 Br4 N2 Pb'
_chemical_formula_weight         671.09
_chemical_name_systematic
;
Poly[1,4-bis(ammoniomethyl)cyclohexane [di-\m-bromido-dibromidoplumbate(II)]]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1042(6)
_cell_length_b                   8.1955(4)
_cell_length_c                   8.2160(4)
_cell_measurement_reflns_used    5293
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      3.01
_cell_volume                     811.01(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and DIAMOND (Brandenburg,
1999)
;
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 1999) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10495
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    20.233
_exptl_absorpt_correction_T_max  0.6563
_exptl_absorpt_correction_T_min  0.0907
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.784
_refine_diff_density_min         -2.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.0549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0469
_reflns_number_gt                1742
_reflns_number_total             1966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm2338.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226322
_cod_database_fobs_code          2226322