Bis(3,5-dicarboxybenzoato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)
Chao Qin; Acta Crystallographica Section E 64 (2008) m34–m34; doi:10.1107/S1600536807053664

data_2217368
_publ_section_title
Bis(3,5-dicarboxybenzoato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)
_journal_coeditor_code           XU2344
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m34
_journal_page_last               m34
_journal_paper_doi               10.1107/S1600536807053664
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C9 H5 O6)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C30 H18 Cd N2 O12'
_chemical_formula_sum            'C30 H18 Cd N2 O12'
_chemical_formula_weight         710.86
_chemical_name_systematic
Bis(3,5-dicarboxybenzoato-\k^2^O,O')(1,10-phenanthroline-\k^2^N,N')cadmium(II)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.838(2)
_cell_length_b                   16.541(3)
_cell_length_c                   16.681(3)
_cell_measurement_reflns_used    5790
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.42
_cell_volume                     2698.0(9)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5790
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.42
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.8158
_exptl_absorpt_correction_T_min  0.7650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0396P)^2^+1.679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                2834
_reflns_number_total             3095
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2344.cif
_cod_data_source_block           I
_cod_original_cell_volume        2698.1(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217368
_cod_database_fobs_code          2217368