#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:35:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179337 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/34/4323404.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323404
loop_
_publ_author_name
'May D. Nyman'
'Mark J. Hampden-Smith'
'Eileen N. Duesler'
_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/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cd Cd 0.35588(2) 0.63457(2) 0.738450(10) 0.04059(8) Uani 1 d . .
S1 S 0.52558(11) 0.49026(8) 0.64961(6) 0.0591(2) Uani 1 d . .
O1 O 0.6930(3) 0.7630(2) 0.6511(2) 0.0677(6) Uani 1 d . .
C1 C 0.6919(4) 0.6359(3) 0.6286(2) 0.0512(6) Uani 1 d . .
C2 C 0.8337(5) 0.5977(4) 0.5793(3) 0.0751(10) Uani 1 d . .
H2A H 0.8116(5) 0.4936(4) 0.5673(3) 0.092 Uiso 1 calc R .
H2B H 0.9339(5) 0.6323(4) 0.6188(3) 0.092 Uiso 1 calc R .
H2C H 0.8473(5) 0.6425(4) 0.5200(3) 0.092 Uiso 1 calc R .
S2 S 0.10244(11) 0.47497(8) 0.80209(7) 0.0634(2) Uani 1 d . .
O2 O 0.1041(3) 0.7457(2) 0.8510(2) 0.0659(6) Uani 1 d . .
C3 C 0.0277(3) 0.6190(3) 0.8511(2) 0.0482(6) Uani 1 d . .
C4 C -0.1374(4) 0.5787(4) 0.8976(3) 0.0788(11) Uani 1 d . .
H4A H -0.1795(4) 0.4745(4) 0.8913(3) 0.098 Uiso 1 calc R .
H4B H -0.2153(4) 0.6235(4) 0.8671(3) 0.098 Uiso 1 calc R .
H4C H -0.1227(4) 0.6123(4) 0.9638(3) 0.098 Uiso 1 calc R .
N1 N 0.5087(3) 0.7741(2) 0.86499(14) 0.0434(4) Uani 1 d . .
C5 C 0.4824(3) 0.7335(3) 0.9538(2) 0.0452(5) Uani 1 d . .
H5 H 0.3984(3) 0.6508(3) 0.9625(2) 0.056 Uiso 1 calc R .
C6 C 0.5748(3) 0.8093(3) 1.0329(2) 0.0477(6) Uani 1 d . .
C7 C 0.6961(3) 0.9341(3) 1.0180(2) 0.0489(6) Uani 1 d . .
H7 H 0.7587(3) 0.9890(3) 1.0697(2) 0.061 Uiso 1 calc R .
C8 C 0.7252(3) 0.9779(3) 0.9271(2) 0.0492(6) Uani 1 d . .
C9 C 0.6288(3) 0.8935(3) 0.8528(2) 0.0478(5) Uani 1 d . .
H9 H 0.6483(3) 0.9210(3) 0.7912(2) 0.060 Uiso 1 calc R .
C10 C 0.5439(5) 0.7576(5) 1.1310(2) 0.0768(11) Uani 1 d . .
H10A H 0.6191(5) 0.8232(5) 1.1767(2) 0.098 Uiso 1 calc R .
H10B H 0.5619(5) 0.6613(5) 1.1325(2) 0.098 Uiso 1 calc R .
H10C H 0.4309(5) 0.7553(5) 1.1464(2) 0.098 Uiso 1 calc R .
C11 C 0.8589(5) 1.1119(4) 0.9086(3) 0.0781(11) Uani 1 d . .
H11A H 0.9133(5) 1.1573(4) 0.9679(3) 0.101 Uiso 1 calc R .
H11B H 0.8090(5) 1.1795(4) 0.8781(3) 0.101 Uiso 1 calc R .
H11C H 0.9394(5) 1.0841(4) 0.8680(3) 0.101 Uiso 1 calc R .
N2 N 0.2990(3) 0.8006(2) 0.64061(13) 0.0407(4) Uani 1 d . .
C12 C 0.3317(3) 0.7883(3) 0.5477(2) 0.0398(5) Uani 1 d . .
H12 H 0.3791(3) 0.7132(3) 0.5257(2) 0.049 Uiso 1 calc R .
C13 C 0.2979(3) 0.8825(3) 0.4835(2) 0.0396(5) Uani 1 d . .
C14 C 0.2310(3) 0.9951(3) 0.5179(2) 0.0430(5) Uani 1 d . .
H14 H 0.2080(3) 1.0606(3) 0.4764(2) 0.053 Uiso 1 calc R .
C15 C 0.1975(3) 1.0121(3) 0.6137(2) 0.0429(5) Uani 1 d . .
C16 C 0.2317(3) 0.9094(3) 0.6720(2) 0.0417(5) Uani 1 d . .
H16 H 0.2065(3) 0.9166(3) 0.7359(2) 0.052 Uiso 1 calc R .
C17 C 0.3333(4) 0.8622(3) 0.3794(2) 0.0531(6) Uani 1 d . .
H17A H 0.3790(4) 0.7786(3) 0.3690(2) 0.067 Uiso 1 calc R .
H17B H 0.4120(4) 0.9476(3) 0.3616(2) 0.067 Uiso 1 calc R .
H17C H 0.2315(4) 0.8475(3) 0.3416(2) 0.067 Uiso 1 calc R .
C18 C 0.1305(5) 1.1360(4) 0.6541(2) 0.0658(8) Uani 1 d . .
H18A H 0.1143(5) 1.1958(4) 0.6041(2) 0.082 Uiso 1 calc R .
H18B H 0.2083(5) 1.1936(4) 0.7019(2) 0.082 Uiso 1 calc R .
H18C H 0.0257(5) 1.0979(4) 0.6821(2) 0.082 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd N1 104.44(7) . . ?
N2 Cd S1 107.74(5) . . ?
N1 Cd S1 110.86(6) . . ?
N2 Cd S2 113.89(6) . . ?
N1 Cd S2 107.66(6) . . ?
S1 Cd S2 112.00(3) . . ?
C1 S1 Cd 97.29(10) . . ?
O1 C1 C2 120.9(3) . . ?
O1 C1 S1 122.9(2) . . ?
C2 C1 S1 116.2(2) . . ?
C3 S2 Cd 94.75(10) . . ?
O2 C3 C4 120.7(3) . . ?
O2 C3 S2 123.0(2) . . ?
C4 C3 S2 116.3(2) . . ?
C9 N1 C5 118.3(2) . . ?
C9 N1 Cd 121.7(2) . . ?
C5 N1 Cd 119.9(2) . . ?
N1 C5 C6 122.9(2) . . ?
C5 C6 C7 117.3(2) . . ?
C5 C6 C10 121.1(3) . . ?
C7 C6 C10 121.6(3) . . ?
C8 C7 C6 120.7(2) . . ?
C9 C8 C7 117.6(2) . . ?
C9 C8 C11 120.6(3) . . ?
C7 C8 C11 121.8(3) . . ?
N1 C9 C8 123.2(2) . . ?
C12 N2 C16 118.4(2) . . ?
C12 N2 Cd 119.3(2) . . ?
C16 N2 Cd 122.3(2) . . ?
N2 C12 C13 122.8(2) . . ?
C14 C13 C12 117.7(2) . . ?
C14 C13 C17 121.4(2) . . ?
C12 C13 C17 120.9(2) . . ?
C13 C14 C15 120.9(2) . . ?
C16 C15 C14 117.0(2) . . ?
C16 C15 C18 120.6(2) . . ?
C14 C15 C18 122.3(3) . . ?
N2 C16 C15 123.1(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd N2 2.285(2) . ?
Cd N1 2.294(2) . ?
Cd S1 2.4861(8) . ?
Cd S2 2.4960(9) . ?
S1 C1 1.743(3) . ?
O1 C1 1.220(4) . ?
C1 C2 1.483(4) . ?
S2 C3 1.737(3) . ?
O2 C3 1.212(4) . ?
C3 C4 1.505(4) . ?
N1 C9 1.336(3) . ?
N1 C5 1.342(3) . ?
C5 C6 1.385(3) . ?
C6 C7 1.385(4) . ?
C6 C10 1.507(4) . ?
C7 C8 1.382(4) . ?
C8 C9 1.378(4) . ?
C8 C11 1.510(4) . ?
N2 C12 1.346(3) . ?
N2 C16 1.339(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.380(3) . ?
C13 C17 1.511(3) . ?
C14 C15 1.391(4) . ?
C15 C16 1.391(4) . ?
C15 C18 1.498(4) . ?
