Synthesis and Characterization of Novel Mononuclear Cadmium Thiolate Complexes in a Sulfur-Rich Environment
Selma Bakbak; Christopher D. Incarvito; Arnold L. Rheingold; Daniel Rabinovich; Inorganic Chemistry 41 (2002) 998–1001; doi:10.1021/ic0109243

data_4317580
_publ_contact_author
;
       Dr. Daniel Rabinovich
       Department of Chemistry
       The University of North Carolina at Charlotte
       9201 University City Blvd.
       Charlotte, NC 28223
       USA
;
_publ_contact_author_email       DRabinov@email.uncc.edu
_publ_contact_author_fax         '+704 687 3151'
_publ_contact_author_phone       '+704 687 4442'
_publ_section_title
;
 Synthesis and Characterization of Novel Mononuclear Cadmium Thiolate
 Complexes in a Sulfur-Rich Environment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              998
_journal_page_last               1001
_journal_paper_doi               10.1021/ic0109243
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C36 H33 B Cd N6 S4'
_chemical_formula_weight         801.13
_chemical_name_systematic
;

   ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.01(4)
_cell_length_b                   15.32(4)
_cell_length_c                   15.18(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3491(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.800
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17606
_diffrn_reflns_theta_full        29.90
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   'Empirical from SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.526
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.645
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         8055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.645
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.119
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                6987
_reflns_number_total             8055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0109243.cif
_cod_data_source_block           drab32
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3489(14)
_cod_database_code               4317580