<i>catena</i>-Poly[[[bis(2-methyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)cadmium(II)]-μ-cyclohexane-1,4-dicarboxylato] dihydrate]
Yuan-Jing Li; Acta Crystallographica Section E 63 (2007) m1654–m1655; doi:10.1107/S1600536807022416

data_2213649
_publ_section_title
;<i>catena</i>-Poly[[[bis(2-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)cadmium(II)]-\m-cyclohexane-1,4-dicarboxylato]
 dihydrate]
;
_journal_coeditor_code           AT2287
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1654
_journal_page_last               m1655
_journal_paper_doi               10.1107/S1600536807022416
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C8 H10 O2) (C4 H6 N2)2], 2H2 O'
_chemical_formula_moiety         'C16 H22 Cd N4 O4, 2(H2 O)'
_chemical_formula_sum            'C16 H26 Cd N4 O6'
_chemical_formula_weight         482.81
_chemical_name_systematic
;
<i>catena</i>-Poly[[[bis(2-methyl-1<i>H</i>-imidazole-\kN^3^)cadmium(II)]-\m-
cyclohexane-1,4-dicarboxylato] dihydrate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            16
_cell_length_a                   17.593(4)
_cell_length_b                   16.005(3)
_cell_length_c                   30.446(6)
_cell_measurement_reflns_used    51297
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.21
_cell_volume                     8573(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            71497
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.407
_refine_diff_density_min         -1.006
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9751
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+26.2686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                6833
_reflns_number_total             9751
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2287.cif
_cod_data_source_block           I
_cod_database_code               2213649
_cod_database_fobs_code          2213649