{2,2'-[<i>o</i>-Phenylenebis(nitrilomethylidyne)]diphenolato}zinc(II)
Liu, Yin-Qiu; Zeng, Xi-Rui; Luo, Qiu-Yan; Xu, Ya-Ping; Acta Crystallographica Section E 63 (2007) m2396–; doi:10.1107/S1600536807040640

data_2215155
_publ_section_title
;
 {2,2'-[<i>o</i>-Phenylenebis(nitrilomethylidyne)]diphenolato}zinc(II)
;
_journal_coeditor_code           HG2281
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2396
_journal_paper_doi               10.1107/S1600536807040640
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C20 H14 N2 O2)]'
_chemical_formula_moiety         'C20 H14 N2 O2 Zn'
_chemical_formula_sum            'C20 H14 N2 O2 Zn'
_chemical_formula_weight         379.72
_chemical_name_systematic
;
{2,2'-[o-Phenylenebis(nitrilomethylidyne)]diphenolato}zinc(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   5.5103(4)
_cell_length_b                   16.5871(13)
_cell_length_c                   17.3146(13)
_cell_measurement_reflns_used    2762
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.339
_cell_measurement_theta_min      2.456
_cell_volume                     1582.6(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART  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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10667
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776.0
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.326
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0632P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                1906
_reflns_number_total             3235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2281.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C20 H14 N2 O2 Zn '
_cod_database_code               2215155
_cod_database_fobs_code          2215155