Bis[2-(4-benzoyloxy-2-hydroxybenzoyl)-1-phenylethenolato]diethanolzinc(II)
Dong, Kai; Sun, Juan; Ruan, Ban-Feng; Gong, Hai-Bin; Acta Crystallographica Section E 66 (2010) m1290–; doi:10.1107/S1600536810036202

data_2228072
_publ_section_title
;
 Bis[2-(4-benzoyloxy-2-hydroxybenzoyl)-1-phenylethenolato]diethanolzinc(II)
;
_journal_coeditor_code           WM2402
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1290
_journal_paper_doi               10.1107/S1600536810036202
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C22 H15 O5)2 (C2 H6 O)2]'
_chemical_formula_moiety         'C48 H42 O12 Zn'
_chemical_formula_sum            'C48 H42 O12 Zn'
_chemical_formula_weight         876.19
_chemical_name_systematic
;
Bis[2-(4-benzoyloxy-2-hydroxybenzoyl)-1-phenylethenolato]diethanolzinc(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                106.590(5)
_cell_angle_beta                 95.596(5)
_cell_angle_gamma                90.989(5)
_cell_formula_units_Z            1
_cell_length_a                   7.170(5)
_cell_length_b                   9.399(5)
_cell_length_c                   16.457(5)
_cell_measurement_reflns_used    2800
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.52
_cell_volume                     1056.6(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6185
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.8816
_exptl_absorpt_correction_T_min  0.8298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4255
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.7172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                2898
_reflns_number_total             4255
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2402.cif
_cod_data_source_block           I
_cod_database_code               2228072
_cod_database_fobs_code          2228072