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_4323404
_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)]
;
_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            'C18 H24 Cd N2 O2 S2'
_chemical_formula_weight         476.91
_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_creation_method           SHELXL
_cell_angle_alpha                94.04(1)
_cell_angle_beta                 91.49(1)
_cell_angle_gamma                104.03(1)
_cell_formula_units_Z            2
_cell_length_a                   8.267(1)
_cell_length_b                   9.467(1)
_cell_length_c                   14.087(1)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.43
_cell_measurement_theta_min      5.31
_cell_volume                     1065.90(19)
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9799
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        2.8
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.9656
_exptl_absorpt_correction_T_min  0.8193
_exptl_absorpt_correction_type   'Shelxtl-PC, semi-empirical'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.814
_refine_ls_goodness_of_fit_obs   0.844
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.814
_refine_ls_restrained_S_obs      0.844
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_obs          0.0311
_refine_ls_shift/esd_max         -0.098
_refine_ls_shift/esd_mean        0.022
_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         0.0977
_refine_ls_wR_factor_obs         0.0958
_reflns_number_observed          4407
_reflns_number_total             4903
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960784a_1.cif
_cod_data_source_block           mhs95w3
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        1065.9(2)
_cod_database_code               4323404