Diaquabis[4-(1<i>H</i>-imidazol-2-yl)pyridine-κ<i>N</i>]bis(nitrato-κ<i>O</i>)cadmium
Zhang, Chuan-Yue; Wang, Tao; Jin, Chuan-Ming; Acta Crystallographica Section E 69 (2013) m67–; doi:10.1107/S1600536812050908

data_2237169
_publ_section_title
;
 Diaquabis[4-(1<i>H</i>-imidazol-2-yl)pyridine-\k<i>N</i>]bis(nitrato-\k<i>O</i>)cadmium
;
_journal_coeditor_code           IM2415
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m67
_journal_paper_doi               10.1107/S1600536812050908
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (N O3)2 (C8 H7 N3)2 (H2 O)2]'
_chemical_formula_moiety         'C16 H18 Cd N8 O8'
_chemical_formula_sum            'C16 H18 Cd N8 O8'
_chemical_formula_weight         562.78
_chemical_name_systematic
;
Diaquabis[4-(1<i>H</i>-imidazol-2-yl)pyridine-\k<i>N</i>]bis(nitrato-
\k<i>O</i>)cadmium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.278(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2508(7)
_cell_length_b                   12.1372(12)
_cell_length_c                   12.3509(12)
_cell_measurement_reflns_used    4257
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.38
_cell_volume                     1062.07(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6543
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.8988
_exptl_absorpt_correction_T_min  0.8448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2462
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0252P)^2^+1.0694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                2272
_reflns_number_total             2462
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2415.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237169
_cod_database_fobs_code          2237169