Bis(μ-2,4-dihydroxybenzoato-κ^2^<i>O</i>:<i>O</i>')bis[aqua(2,4-dihydroxybenzoato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)]
Nie, Jing-Jing; Pan, Tian-Tian; Su, Jian-Rong; Xu, Duan-Jun; Acta Crystallographica Section E 66 (2010) m760–m761; doi:10.1107/S1600536810021252

data_2226604
_publ_section_title
;
 Bis(\m-2,4-dihydroxybenzoato-\k^2^<i>O</i>:<i>O</i>')bis[aqua(2,4-dihydroxybenzoato-\k<i>O</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]
;
_journal_coeditor_code           NG2775
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m760
_journal_page_last               m761
_journal_paper_doi               10.1107/S1600536810021252
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd2 (C7 H5 O4)4 (C12 H8 N2)2 (H2 O1)2]'
_chemical_formula_moiety         'C52 H40 Cd2 N4 O18'
_chemical_formula_sum            'C52 H40 Cd2 N4 O18'
_chemical_formula_weight         1233.68
_chemical_name_systematic
;
Bis(\m-2,4-dihydroxybenzoato-\k^2^<i>O</i>:<i>O</i>')bis[aqua(2,4-
dihydroxybenzoato-\k<i>O</i>)(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')cadmium(II)]
;
_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                 103.378(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.899(4)
_cell_length_b                   6.874(2)
_cell_length_c                   23.400(6)
_cell_measurement_reflns_used    15860
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.1
_cell_volume                     2331.5(11)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_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, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19273
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.1
_diffrn_reflns_theta_min         3.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4654
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0281P)^2^+1.5199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                4015
_reflns_number_total             4654
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2775.cif
_cod_data_source_block           I
_cod_original_cell_volume        2331.4(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226604
_cod_database_fobs_code          2226604