Crystal structure of dichloro-(1,4-cyclohexanedicarboxylato)bis[1,2-bis(imidazole-1-ylmethyl)benzene]dicadmium(II) hydrate, Cd2Cl2(C14H14N4)2(C8H10O4) · H2O
Dao-Cheng Xia; Wan-Cheng Li; Shuang Han; Qiu-Ping Han; Wen-Chan Zhang; Hui-Xuan Ma; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 69–; doi:

data_8102606
_publ_section_title
;
 Crystal structure of
 dichloro-(1,4-cyclohexanedicarboxylato)bis[1,2-bis(imidazole-1-ylmethyl)benzene]dicadmium(II)
 hydrate, Cd2Cl2(C14H14N4)2(C8H10O4) &#x00B7; H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              69
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C36 H39 CD2 CL2 N8 O5'
_chemical_formula_sum            'C36 H39 Cd2 Cl2 N8 O5'
_chemical_formula_weight         959.45
_chemical_name_systematic
;
Poly{bis[1,2-bis(imidazole-1-ylmethyl)benzene]
(1,4-cyclohexanedicarboxylato-)bis[chroline-cadmium(II)]} hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.290(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7945(9)
_cell_length_b                   15.2763(8)
_cell_length_c                   18.0741(12)
_cell_measurement_reflns_used    3821
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.01
_cell_volume                     3752.0(5)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8063
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.226
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3821
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0969P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                2033
_reflns_number_total             3821
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1267-2836.cff
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3752.0(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8102606