Amide Alcoholysis in Mononuclear Zinc and Cadmium Complexes Ligated by Thioether Sulfur and Nitrogen Donors
Lisa M. Berreau; Magdalena M. Makowska-Grzyska; Atta M. Arif; Inorganic Chemistry 39 (2000) 4390–4391; doi:10.1021/ic000547e

data_4321418
_publ_section_title
;
 Amide Alcoholysis in Mononuclear Zinc and Cadmium Complexes Ligated by
 Thioether Sulfur and Nitrogen Donors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4390
_journal_page_last               4391
_journal_paper_doi               10.1021/ic000547e
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C18.5 H35 Cd Cl2 N3 O10.5 S2'
_chemical_formula_weight         714.92
_chemical_name_systematic
;
 ?
;
_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             1999-10-01T15:15:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.6753(14)
_cell_angle_beta                 104.3786
_cell_angle_gamma                97.9570(14)
_cell_formula_units_Z            2
_cell_length_a                   8.9286(2)
_cell_length_b                   12.9441(3)
_cell_length_c                   13.1357(3)
_cell_measurement_temperature    200(1)
_cell_volume                     1453.21(6)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT"'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.054
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12119
_diffrn_reflns_theta_full        32.58
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         3.88
_diffrn_standards_decay_%        '< 2.0%'
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat prism'
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         9818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                7991
_reflns_number_total             9818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000547e_2.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C18.50 H35 Cd Cl2 N3 O10.50 S2'
_cod_database_code               4321418