Di-μ~3~-chlorido-tetra-μ~2~-chlorido-dichloridobis(dimethylformamide-κ<i>O</i>)hexakis(1<i>H</i>-imidazole-κ<i>N</i>^3^)tetracadmium
Zhu, Run-Qiang; Acta Crystallographica Section E 67 (2011) m1416–; doi:10.1107/S1600536811037834

data_2231876
_publ_section_title
;
 Di-\m~3~-chlorido-tetra-\m~2~-chlorido-dichloridobis(dimethylformamide-\k<i>O</i>)hexakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)tetracadmium
;
_journal_coeditor_code           GK2402
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1416
_journal_paper_doi               10.1107/S1600536811037834
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd4 Cl8 (C3 H4 N2)6 (C3 H7 N O)2]'
_chemical_formula_moiety         'C24 H38 Cd4 Cl8 N14 O2'
_chemical_formula_sum            'C24 H38 Cd4 Cl8 N14 O2'
_chemical_formula_weight         1287.92
_chemical_name_systematic
;
Di-\m~3~-chlorido-tetra-\m~2~-chlorido-dichloridobis(dimethylformamide-
\k<i>O</i>)hexakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)tetracadmium
;
_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                 99.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2540(17)
_cell_length_b                   12.290(3)
_cell_length_c                   21.119(4)
_cell_measurement_reflns_used    4835
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.46
_cell_volume                     2114.6(8)
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21502
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.533
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.658
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0349P)^2^+1.0319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                4241
_reflns_number_total             4833
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2402.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231876
_cod_database_fobs_code          2231876