Bis[[aqua(1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline-κ^2^<i>N</i>^6^,<i>N</i>^7^)cadmium]bis(μ-pyridine-2,3-dicarboxylato)-κ^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^3^;κ^3^<i>O</i>^3^:<i>N</i>,<i>O</i>^2^]
Chen, Li-Juan; Yang, Ming-Xing; Huang, Hua; Chen, Xiao-Hua; Lin, Shen; Acta Crystallographica Section E 68 (2012) m301–; doi:10.1107/S160053681200579X

data_2233879
_publ_section_title
;
 Bis[[aqua(1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline-\k^2^<i>N</i>^6^,<i>N</i>^7^)cadmium]bis(\m-pyridine-2,3-dicarboxylato)-\k^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^3^;\k^3^<i>O</i>^3^:<i>N</i>,<i>O</i>^2^]
;
_journal_coeditor_code           HY2513
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m301
_journal_paper_doi               10.1107/S160053681200579X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd2 (C7 H3 N O4)2 (C13 H8 N4)2 (H2 O)2]'
_chemical_formula_moiety         'C40 H26 Cd2 N10 O10'
_chemical_formula_sum            'C40 H26 Cd2 N10 O10'
_chemical_formula_weight         1031.51
_chemical_name_systematic
;
Bis[[aqua(1<i>H</i>-imidazol[4,5-<i>f</i>][1,10]phenanthroline-
\k^2^<i>N</i>^6^,<i>N</i>^7^)cadmium]bis(\m-pyridine-2,3-dicarboxylato)-
\k^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^3^;\k^3^<i>O</i>^3^:<i>N</i>,<i>O</i>^2^]
;
_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                80.333(6)
_cell_angle_beta                 72.974(5)
_cell_angle_gamma                80.170(5)
_cell_formula_units_Z            1
_cell_length_a                   7.474(4)
_cell_length_b                   10.214(5)
_cell_length_c                   12.641(7)
_cell_measurement_reflns_used    2480
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.21
_cell_volume                     902.0(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5733
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0501P)^2^+0.6574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                2814
_reflns_number_total             3028
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2513.cif
_cod_data_source_block           I
_cod_database_code               2233879
_cod_database_fobs_code          2233879