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_7027138
_publ_section_title
;
 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
;
_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 Cd N6 O2.5 S2'
_chemical_formula_weight         742.18
_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                 105.260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.911(5)
_cell_length_b                   8.1660(10)
_cell_length_c                   17.272(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      18.01
_cell_measurement_theta_min      2.53
_cell_volume                     6791.4(14)
_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      290(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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       61
_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            7537
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        2.89
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_correction_T_min  0.8736
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00039(3)
_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   0.869
_refine_ls_goodness_of_fit_obs   1.000
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_restrained_S_obs      1.000
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_obs          0.0303
_refine_ls_shift/esd_max         0.050
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0645
_refine_ls_wR_factor_obs         0.0604
_reflns_number_observed          4542
_reflns_number_total             6661
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807922fsup1.cif
_cod_data_source_block           Cd
_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^)+(0.0308P)^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^)+(0.0308P)^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_cell_volume        6791.4(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C34 H33 Cd N6 O2.50 S2'
_cod_database_code               7027138