Bis[4-(2-hydroxybenzylideneamino)benzoato-κ<i>O</i>^1^]tetrakis(methanol-κ<i>O</i>)cadmium
Wang, Ying; Wang, Xia; Li, Yu-Xian; Yang, Huai-Xia; Liu, Yan-Ju; Acta Crystallographica Section E 67 (2011) m685–m686; doi:10.1107/S1600536811015364

data_2230514
_publ_section_title
;
 Bis[4-(2-hydroxybenzylideneamino)benzoato-\k<i>O</i>^1^]tetrakis(methanol-\k<i>O</i>)cadmium
;
_journal_coeditor_code           WM2478
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m685
_journal_page_last               m686
_journal_paper_doi               10.1107/S1600536811015364
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C14 H10 N O3)2 (C H4 O)4]'
_chemical_formula_moiety         'C32 H36 Cd1 N2 O10'
_chemical_formula_sum            'C32 H36 Cd N2 O10'
_chemical_formula_weight         721.04
_chemical_name_systematic
;
Bis[4-(2-hydroxybenzylideneamino)benzoato-\k<i>O</i>^1^]tetrakis(methanol-
\k<i>O</i>)cadmium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.564(3)
_cell_length_b                   11.937(2)
_cell_length_c                   8.8946(18)
_cell_measurement_reflns_used    3109
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9885
_cell_measurement_theta_min      2.1616
_cell_volume                     1628.9(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku Saturn'
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7793
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.8923
_exptl_absorpt_correction_T_min  0.8620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2006)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.632
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0715
_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^)+(0.0483P)^2^+5.4285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                2137
_reflns_number_total             2760
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2478.cif
_cod_data_source_block           I
_cod_original_cell_volume        1629.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C32 H36 Cd1 N2 O10'
_cod_database_code               2230514
_cod_database_fobs_code          2230514