Aqua(benzene-1,2-dicarboxylato-κ<i>O</i>)bis[2-(1<i>H</i>-pyrazol-3-yl-κ<i>N</i>^2^)pyridine-κ<i>N</i>]cadmium(II)
Guo, Jian-Hua; Acta Crystallographica Section E 66 (2010) m1206–; doi:10.1107/S1600536810034616

data_2227629
_publ_section_title
;
 Aqua(benzene-1,2-dicarboxylato-\k<i>O</i>)bis[2-(1<i>H</i>-pyrazol-3-yl-\k<i>N</i>^2^)pyridine-\k<i>N</i>]cadmium(II)
;
_journal_coeditor_code           HY2347
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1206
_journal_paper_doi               10.1107/S1600536810034616
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C8 H7 N3)2 (H2 O)]'
_chemical_formula_moiety         'C24 H20 Cd N6 O5'
_chemical_formula_sum            'C24 H20 Cd N6 O5'
_chemical_formula_weight         584.86
_chemical_name_systematic
;
Aqua(benzene-1,2-dicarboxylato-\k<i>O</i>)bis[2-(1<i>H</i>-pyrazol-3-yl-
\k<i>N</i>^2^)pyridine-\k<i>N</i>]cadmium(II)
;
_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
_cell_angle_alpha                64.9860(10)
_cell_angle_beta                 71.2090(10)
_cell_angle_gamma                81.6180(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1546(7)
_cell_length_b                   10.7709(7)
_cell_length_c                   12.4900(9)
_cell_measurement_reflns_used    2320
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.39
_cell_volume                     1171.90(14)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5869
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.8279
_exptl_absorpt_correction_T_min  0.7707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0213P)^2^+0.3676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                3194
_reflns_number_total             4075
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2347.cif
_cod_data_source_block           I
_cod_database_code               2227629
_cod_database_fobs_code          2227629