{2,2'-[Ethane-1,2-diylbis(nitrilomethylidyne)]diphenoxyacetato}zinc(II) methanol solvate
Jing Wang; Dong-Sheng Zhu; Kui-Zhan Shao; Lin Xu; Acta Crystallographica Section E 62 (2006) m1884–m1886; doi:10.1107/S1600536806026791

data_2209893
_publ_section_title
;
 {2,2'-[Ethane-1,2-diylbis(nitrilomethylidyne)]diphenoxyacetato}zinc(II)
 methanol solvate
;
_journal_coeditor_code           HY2007
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1884
_journal_page_last               m1886
_journal_paper_doi               10.1107/S1600536806026791
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C20 H18 N2 O6)], C H4 O'
_chemical_formula_moiety         'C20 H18 N2 O6 Zn, C H4 O'
_chemical_formula_sum            'C21 H22 N2 O7 Zn'
_chemical_formula_weight         479.78
_chemical_name_systematic
;
{2,2'-[Ethane-1,2-diylbisnitrilomethylidyne)]diphenoxyacetato}zinc(II)
methanol solvate
;
_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                90.000
_cell_angle_beta                 101.974(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.200(2)
_cell_length_b                   18.274(5)
_cell_length_c                   14.191(4)
_cell_measurement_reflns_used    11738
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      1.8
_cell_volume                     2080.2(10)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11533
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.1
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.304
_exptl_absorpt_correction_T_min  0.268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0113P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                2426
_reflns_number_total             4073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2007.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2080.1(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209893
_cod_database_fobs_code          2209893