<i>catena</i>-Poly[bis[1-chloromethyl-1,4-diazoniabicyclo[2.2.2]octane] [cadmium(II)-tri-μ-chlorido-[chloridocadmium(II)]-di-μ-chlorido-[chloridocadmium(II)]-tri-μ-chlorido] tetrahydrate]
Xiao, Jing-Mei; Acta Crystallographica Section C 66 (2010) m348–m350; doi:10.1107/S0108270110040813

data_2017867
_publ_section_title
;
 <i>catena</i>-Poly[bis[1-chloromethyl-1,4-diazoniabicyclo[2.2.2]octane]
 [cadmium(II)-tri-\m-chlorido-[chloridocadmium(II)]-di-\m-chlorido-[chloridocadmium(II)]-tri-\m-chlorido]
 tetrahydrate]
;
_journal_coeditor_code           SQ3266
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m348
_journal_page_last               m350
_journal_paper_doi               10.1107/S0108270110040813
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C7 H15 Cl N2)2 [Cd3 Cl10] , 4H2 O'
_chemical_formula_moiety         '2(C7 H15 Cl N2 2+), Cd3 Cl10 4-, 4(H2 O)'
_chemical_formula_sum            'C14 H38 Cd3 Cl12 N4 O4'
_chemical_formula_weight         1089.08
_chemical_name_systematic
;
<i>catena</i>-Poly[bis[1-chloromethyl-1,4-diazoniabicyclo[2.2.2]octane]
[cadmium(II)-tri-\m-chlorido-[chloridocadmium(II)]-di-\m-chlorido-
[chloridocadmium(II)]-tri-\m-chlorido] tetrahydrate]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 91.288(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.218(14)
_cell_length_b                   7.968(4)
_cell_length_c                   10.208(5)
_cell_measurement_reflns_used    2488
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4623
_cell_measurement_theta_min      2.8045
_cell_volume                     1644.1(16)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       'CCD profile fitting'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8541
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.928
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.993
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0456P)^2^+1.3462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                1830
_reflns_number_total             1975
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3266.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2y '
_cod_original_sg_symbol_H-M      'C 2/m '
_cod_database_code               2017867
_cod_database_fobs_code          2017867