<i>catena</i>-Poly[cadmium-μ-[1,3-bis(imidazol-1-yl)propane]-di-μ-chlorido]
Shen, Qiao-Lian; Lin, Hong; Acta Crystallographica Section E 68 (2012) m776–; doi:10.1107/S1600536812021083

data_2235284
_publ_section_title
;
 <i>catena</i>-Poly[cadmium-\m-[1,3-bis(imidazol-1-yl)propane]-di-\m-chlorido]
;
_journal_coeditor_code           WM2624
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m776
_journal_paper_doi               10.1107/S1600536812021083
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd Cl2 (C9 H12 N4)]'
_chemical_formula_moiety         'C9 H12 Cd Cl2 N4'
_chemical_formula_sum            'C9 H12 Cd Cl2 N4'
_chemical_formula_weight         359.54
_chemical_name_systematic
;
<i>catena</i>-Poly[cadmium-\m-[1,3-bis(imidazol-1-yl)propane]-di-\m-chlorido]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   15.1617(16)
_cell_length_b                   9.9810(11)
_cell_length_c                   7.8022(8)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.44
_cell_volume                     1180.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18692
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_T_max  .761
_exptl_absorpt_correction_T_min  .585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.468
_refine_ls_abs_structure_details 'Flack (1983), 1109 Friedel pairs'
_refine_ls_abs_structure_Flack   0.294(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_gt           0.0134
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.1705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0360
_refine_ls_wR_factor_ref         0.0365
_reflns_number_gt                2645
_reflns_number_total             2707
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2624.cif
_cod_data_source_block           I
_cod_database_code               2235284
_cod_database_fobs_code          2235284