Bis[4-(2-benzoyl-1-oxidoethenyl)-3-hydroxyphenyl benzoato]diethanolcobalt(II)
Bai, Xue-Lian; Yue, Tian-Li; Yuan, Ya-Hong; Zhang, Hua-Wei; Acta Crystallographica Section E 66 (2010) m1038–m1039; doi:10.1107/S1600536810029776

data_2226927
_publ_section_title
;
 Bis[4-(2-benzoyl-1-oxidoethenyl)-3-hydroxyphenyl
 benzoato]diethanolcobalt(II)
;
_journal_coeditor_code           HB5579
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1038
_journal_page_last               m1039
_journal_paper_doi               10.1107/S1600536810029776
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C22 H15 O5)2 (C2 H6 O)2]'
_chemical_formula_moiety         'C48 H42 Co O12'
_chemical_formula_sum            'C48 H42 Co O12'
_chemical_formula_weight         869.75
_chemical_name_systematic
;
Bis[4-(2-benzoyl-1-oxidoethenyl)-3-hydroxyphenyl
benzoato]diethanolcobalt(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.3580(10)
_cell_angle_beta                 95.431(2)
_cell_angle_gamma                90.9200(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2068(9)
_cell_length_b                   9.4298(12)
_cell_length_c                   16.5511(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     1073.3(2)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q 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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5612
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             453
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0648
_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^)+(0.0689P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                1953
_reflns_number_total             3716
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5579.cif
_cod_data_source_block           I
_cod_database_code               2226927
_cod_database_fobs_code          2226927