Synthesis, Characterization, and Reactivity of Group 12 Metal Thiocarboxylates, M(SOCR)2Lut2 [M = Cd, Zn; R = CH3, C(CH3)3; Lut = 3,5-Dimethylpyridine (Lutidine)]
May D. Nyman; Mark J. Hampden-Smith; Eileen N. Duesler; Inorganic Chemistry 36 (1997) 2218–2224; doi:10.1021/ic960784a

data_4323405
_publ_section_title
;
 Synthesis, Characterization, and Reactivity of Group 12 Metal
 Thiocarboxylates, M(SOCR)2Lut2 [M = Cd, Zn; R = CH3, C(CH3)3; Lut =
 3,5-Dimethylpyridine (Lutidine)]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2218
_journal_page_last               2224
_journal_paper_doi               10.1021/ic960784a
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C24 H36 Cd N2 O2 S2'
_chemical_formula_weight         561.07
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.42(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.666(1)
_cell_length_b                   9.380(1)
_cell_length_c                   16.542(1)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      4.85
_cell_volume                     2887.7(4)
_computing_cell_refinement       'XSCANS (Siemens, 1993)'
_computing_data_collection       'XSCANS (Siemens, 1993)'
_computing_data_reduction        'XSCANS (Siemens, 1993)'
_computing_molecular_graphics    'Shelxtl-PC (Siemens, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'Shelxtl-PC (Siemens, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'omega scan'
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5252
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        2.10
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.8554
_exptl_absorpt_correction_type   'Shelxtl-PC, semi-empirical'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.848
_refine_ls_goodness_of_fit_obs   0.905
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.848
_refine_ls_restrained_S_obs      0.905
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_obs          0.0402
_refine_ls_shift/esd_max         -0.131
_refine_ls_shift/esd_mean        0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1138
_refine_ls_wR_factor_obs         0.1095
_reflns_number_observed          2092
_reflns_number_total             2552
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960784a_2.cif
_cod_data_source_block           mhs963
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^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^)+(0.1000P)^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 
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_cod_database_code               4323405