Poly[bis(μ~2~-1<i>H</i>-imidazolyl-1,3-diyldiacetato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>''',<i>O</i>'''')cadmium(II)]
Zhang, Xian-Fa; Gao, Shan; Huo, Li-Hua; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m2910–m2912; doi:10.1107/S1600536806041407

data_2210930
_publ_section_title
Poly[bis(\m~2~-1<i>H</i>-imidazolyl-1,3-diyldiacetato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>''',<i>O</i>'''')cadmium(II)]
_journal_coeditor_code           CI2185
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2910
_journal_page_last               m2912
_journal_paper_doi               10.1107/S1600536806041407
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C7 H7 N2 O4)2]'
_chemical_formula_moiety         'C14 H14 Cd N4 O8'
_chemical_formula_sum            'C14 H14 Cd N4 O8'
_chemical_formula_weight         478.69
_chemical_name_systematic
Poly[bis(\m~2~-1H-imidazolyl-1,3-diyldiacetato-\k^4^O,O':O''',O'''')cadmium(II)]
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9585(4)
_cell_length_b                   14.9585
_cell_length_c                   14.2034(4)
_cell_measurement_reflns_used    11950
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     3178.11(12)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \w
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15612
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.023
_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^)+(0.0317P)^2^+0.193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.051
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                1602
_reflns_number_total             1814
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2185.cif
_cod_data_source_block           I
_cod_original_cell_volume        3178.11(11)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2210930
_cod_database_fobs_code          2210930