Di-μ-pyridine-2,5-dicarboxylato-1κ^2^<i>N</i>,<i>O</i>^2^:2κ<i>O</i>^5^;1κ<i>O</i>^5^:2κ^2^<i>N</i>,<i>O</i>^2^-bis[aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')cadmium(II)] dihydrate
Shu-Min Zhao; Tian-Xing Wu; Qing-Sen Yu; Acta Crystallographica Section E 61 (2005) m2505–m2506; doi:10.1107/S1600536805034914

data_2207702
_publ_section_title
;Di-\m-pyridine-2,5-dicarboxylato-1\k^2^<i>N</i>,<i>O</i>^2^:2\k<i>O</i>^5^;1\k<i>O</i>^5^:2\k^2^<i>N</i>,<i>O</i>^2^-bis[aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]
 dihydrate
;
_journal_coeditor_code           XU6069
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2505
_journal_page_last               m2506
_journal_paper_doi               10.1107/S1600536805034914
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cd2 (C7 H3 N O4)2 (C10 H8 N2)2 (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C34 H26 Cd2 N6 O10 , 2H2 O'
_chemical_formula_sum            'C34 H30 Cd2 N6 O12'
_chemical_formula_weight         939.44
_chemical_name_systematic
;
Di-\m-pyridine-2,5-dicarboxylato-1\k^2^N,O^2^:2\kO^5^;1\kO^5^:2\k^2^N,O^2^-
bis[aqua(2,2'-bipyridine-\k^2^N,N')cadmium(II)] dihydrate
;
_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           SHELXL97
_cell_angle_alpha                81.988(5)
_cell_angle_beta                 74.517(4)
_cell_angle_gamma                89.581(7)
_cell_formula_units_Z            1
_cell_length_a                   7.4046(9)
_cell_length_b                   9.6272(11)
_cell_length_c                   12.5769(17)
_cell_measurement_reflns_used    6217
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.5
_cell_volume                     855.16(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.051
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7511
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468.00
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.97
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.044
_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^)+(0.0374P)^2^+3.5499P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.125
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                3605
_reflns_number_total             3816
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6069.cif
_cod_data_source_block           I
_cod_database_code               2207702