Bis(μ-2-hydroxybenozato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[(2-hydroxybenozato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)]
Shi, Qing-Yuan; Li, Zhi-Cheng; Cheng, Zong-Sheng; Tan, Jing-Bo; Liu, Jia-Lun; Acta Crystallographica Section E 64 (2008) m1458–; doi:10.1107/S1600536808033886

data_2220033
_publ_section_title
Bis(\m-2-hydroxybenozato)-\k^3^<i>O</i>,<i>O</i>':<i>O</i>';\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[(2-hydroxybenozato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]
_journal_coeditor_code           ZL2145
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1458
_journal_paper_doi               10.1107/S1600536808033886
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd2 (C7 H5 O3)4 (C12 H8 N2)2]'
_chemical_formula_moiety         'C52 H36 Cd2 N4 O12'
_chemical_formula_sum            'C52 H36 Cd2 N4 O12'
_chemical_formula_weight         1133.65
_chemical_name_systematic
;
Bis(\m-2-hydroxybenozato)-
\k^3^<i>O</i>,<i>O</i>':<i>O</i>';\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-
bis[(2-hydroxybenozato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.7700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.9391(19)
_cell_length_b                   10.3078(7)
_cell_length_c                   20.468(2)
_cell_measurement_reflns_used    4082
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      1.92
_cell_volume                     4464.2(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11963
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.8369
_exptl_absorpt_correction_T_min  0.7483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0314P)^2^+1.2193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                3671
_reflns_number_total             4390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2145.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220033
_cod_database_fobs_code          2220033