Diaquabis(1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(4-nitrobenzoato-κ<i>O</i>^1^)cadmium
Mao, Yan-Li; Yu, Xiao-Ke; Lin, Jian-Li; Acta Crystallographica Section E 68 (2012) m1149–; doi:10.1107/S1600536812033739

data_2236063
_publ_section_title
;
 Diaquabis(1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(4-nitrobenzoato-\k<i>O</i>^1^)cadmium
;
_journal_coeditor_code           BG2473
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1149
_journal_paper_doi               10.1107/S1600536812033739
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C7 H4 N O4)2 (C3 H4 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H18 Cd N6 O10'
_chemical_formula_sum            'C20 H18 Cd N6 O10'
_chemical_formula_weight         614.80
_chemical_name_systematic
;
Diaquabis(1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(4-nitrobenzoato-
\k<i>O</i>^1^)cadmium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.99(3)
_cell_angle_beta                 88.42(3)
_cell_angle_gamma                85.16(3)
_cell_formula_units_Z            1
_cell_length_a                   5.8017(12)
_cell_length_b                   8.0253(16)
_cell_length_c                   12.879(3)
_cell_measurement_reflns_used    5719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.23
_cell_volume                     584.4(2)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5719
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.800
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2627
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+0.3927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                2511
_reflns_number_total             2627
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2473.cif
_cod_data_source_block           I
_cod_database_code               2236063
_cod_database_fobs_code          2236063