Bis[μ-2-benz(oxa/thia)zolyl-2-phenolato-κ^3^<i>N,O</i>:<i>O</i>]bis{bis[2-benz(oxa/thia)zolyl-2-phenolato-κ^2^<i>N,O</i>]zinc(II)}
Tong, Yi-Ping; Chen, Xiao-Ming; Ng, Seik Weng; Acta Crystallographica Section E 60 (2004) m166–m168; doi:10.1107/S1600536804000509

data_2203146
_publ_section_title
Bis[\m-2-benz(oxa/thia)zolyl-2-phenolato-\k^3^<i>N,O</i>:<i>O</i>]bis{bis[2-benz(oxa/thia)zolyl-2-phenolato-\k^2^<i>N,O</i>]zinc(II)}
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m166
_journal_page_last               m168
_journal_paper_doi               10.1107/S1600536804000509
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn2 (C13 H4 N O1.67 S0.33)4]'
_chemical_formula_moiety         '(C13 H8 N O1.67 S0.33)4 Zn2'
_chemical_formula_sum            'C52 H32 N4 O6.67 S1.33 Zn2'
_chemical_formula_weight         992.96
_chemical_name_systematic
;
Bis[\m-2-benz(oxa/thia)zolyl-2-phenolato-\k^3^N,O:O]bis{bis[2-
benz(oxa/thia)zolyl-2-phenolato-\k^2^N,O]zinc(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                81.7010(10)
_cell_angle_beta                 82.3970(10)
_cell_angle_gamma                85.4530(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5356(7)
_cell_length_b                   9.6262(7)
_cell_length_c                   11.6413(8)
_cell_measurement_reflns_used    3074
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.6
_cell_volume                     1046.11(13)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEX 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  0.021
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8361
_diffrn_reflns_theta_full        26.3
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.28
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'Green yellow'
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             507
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4180
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.047
_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^)+(0.0714P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.110
_refine_ls_wR_factor_ref         0.115
_reflns_number_gt                3423
_reflns_number_total             4180
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6389.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1046.10(10)
_cod_database_code               2203146
_cod_database_fobs_code          2203146