1,1'-(Propane-1,3-diyl)dipyridinium dibromidodichloridocadmate(II)
Liu, Xiu-Cun; Shi, Jie; Niu, Yun-Yin; Xu, Na; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m1781–m1781; doi:10.1107/S1600536807025597

data_2214430
_publ_section_title
;
 1,1'-(Propane-1,3-diyl)dipyridinium dibromidodichloridocadmate(II)
;
_journal_coeditor_code           WN2142
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1781
_journal_page_last               m1781
_journal_paper_doi               10.1107/S1600536807025597
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C13 H16 N2) [Cd Br2 Cl2]'
_chemical_formula_moiety         '[C13 H16 N2] 2+ , [Br2.25 Cl1.75 Cd] 2-'
_chemical_formula_sum            'C13 H16 Br2.25 Cd Cl1.75 N2'
_chemical_formula_weight         554.51
_chemical_name_systematic
;
Propane-1,3-diyldipyridinium dibromidodichloridocadmate(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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1159(6)
_cell_length_b                   15.0580(10)
_cell_length_c                   15.1030(10)
_cell_measurement_reflns_used    2441
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.3
_cell_measurement_theta_min      2.7
_cell_volume                     1838.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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    0.0394
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10838
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.323
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3220
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.037
_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^)+(0.0638P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.087
_refine_ls_wR_factor_ref         0.121
_reflns_number_gt                2287
_reflns_number_total             3220
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2142.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214430
_cod_database_fobs_code          2214430