Structure and characterization of novel zinc(II) and cadmium(II) complexes with 2-(benzoylamino)benzenethiolate and 1-methylimidazole. NH · · · S Hydrogen bonding in metal complexes with a S2N2 binding site
Sun, Wei-Yin; Zhang, Li; Yu, Kai-Bei; Journal of the Chemical Society, Dalton Transactions  (1999) 795–; doi:10.1039/a807922f

data_7027137
_publ_section_title
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 Structure and characterization of novel zinc(II) and cadmium(II)
 complexes with 2-(benzoylamino)benzenethiolate and 1-methylimidazole.
 NH&#x200A;&#x200A;&#x00B7;&#x2005;&#x00B7;&#x2005;&#x00B7;&#x200A;&#x200A;S
 Hydrogen bonding in metal complexes with a S2N2 binding site
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_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              795
_journal_paper_doi               10.1039/a807922f
_journal_year                    1999
_chemical_formula_sum            'C34 H33 N6 O2.5 S2 Zn'
_chemical_formula_weight         695.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   'geom but not for o3w'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.92
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.218(4)
_cell_length_b                   8.1460(10)
_cell_length_c                   17.1460(10)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      17.47
_cell_measurement_theta_min      3.46
_cell_volume                     6642.6(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7324
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        2.08
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_correction_T_min  0.8307
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00063(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.881
_refine_ls_goodness_of_fit_obs   1.032
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.032
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_obs          0.0329
_refine_ls_shift/esd_max         0.025
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0873
_refine_ls_wR_factor_obs         0.0701
_reflns_number_observed          4311
_reflns_number_total             6523
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807922fsup1.cif
_cod_data_source_block           Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C34 H33 N6 O2.50 S2 Zn'
_cod_database_code               7027137