Bis(4-formylbenzoato-<i>{κ</i>}^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-<i>{κ</i>}^2^<i>N</i>,<i>N</i>')cadmium(II)‒bis(<i>{μ</i>}~2~-4-formylbenzoato-<i>{κ</i>}^2^<i>O</i>:<i>O</i>')bis[(4-formylbenzoato-<i>{κ</i>}^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-<i>{κ</i>}^2^<i>N</i>,<i>N</i>')cadmium(II)] (1/1)
Deng, Zhao-Peng; Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m3432–m3434; doi:10.1107/S1600536806048082

data_2211684
_publ_section_title
;Bis(4-formylbenzoato-<i>{\k</i>}^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-<i>{\k</i>}^2^<i>N</i>,<i>N</i>')cadmium(II)--bis(<i>{\m</i>}~2~-4-formylbenzoato-<i>{\k</i>}^2^<i>O</i>:<i>O</i>')bis[(4-formylbenzoato-<i>{\k</i>}^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-<i>{\k</i>}^2^<i>N</i>,<i>N</i>')cadmium(II)]
 (1/1)
;
_journal_coeditor_code           XU2164
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3432
_journal_page_last               m3434
_journal_paper_doi               10.1107/S1600536806048082
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cd (C8 H5 O3)2 (C12 H8 N2)] [Cd2 (C8 H5 O3)4 (C12 H8 N2)2]'
_chemical_formula_moiety         'C56 H36 Cd2 N4 O12, C28 H18 Cd N2 O6'
_chemical_formula_sum            'C84 H54 Cd3 N6 O18'
_chemical_formula_weight         1772.53
_chemical_name_systematic
;
Bis(4-formylbenzoato-<i>\k</i>^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\
<i>\k</i>^2^<i>N</i>,<i>N</i>')cadmium(II)--bis(<i>\m</i>~2~-4-\
formylbenzoato-<i>\k</i>^2^<i>O</i>:<i>O</i>')bis[(4-formylbenzoato-\
<i>\k</i>^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-<i>\k</i>^2^<i>N</i>,\
<i>N</i>')cadmium(II)] (1/1)
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.082(3)
_cell_length_b                   23.602(5)
_cell_length_c                   9.710(2)
_cell_measurement_reflns_used    28763
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3685.6(13)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP diffractometer'
_diffrn_measurement_method       '\w scan'
_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  0.042
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            35764
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.23
_refine_ls_abs_structure_details 'Flack (1983), 3774 Friedel pairs'
_refine_ls_abs_structure_Flack   0.30(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8434
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.064
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                6532
_reflns_number_total             8434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2164.cif
_cod_data_source_block           I
_cod_database_code               2211684
_cod_database_fobs_code          2211684