#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:29:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179973 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/67/7026775.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_7026775
loop_
_publ_author_name
'Park, In-Hyeok'
'Park, Ki-Min'
'Lee, Shim Sung'
_publ_section_title
;
 Preparation and characterisation of divalent hard and soft metal (M = Ca,
 Co, Cu, Zn, Cd, Hg and Pb) complexes of 1,10-dithia-18-crown-6:
 structural versatility.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9696
_journal_page_last               9704
_journal_paper_doi               10.1039/c0dt00696c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C12 H24 Cd Cl2 O12 S2'
_chemical_formula_sum            'C12 H24 Cd Cl2 O12 S2'
_chemical_formula_weight         607.73
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.817(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2071(10)
_cell_length_b                   13.5832(13)
_cell_length_c                   13.9936(13)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.40
_cell_volume                     2068.6(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18715
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  0.8978
_exptl_absorpt_correction_T_min  0.7436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0292P)²+1.2549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                4266
_reflns_number_total             4708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00696c.txt
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7026775
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.893981(13) 0.702636(11) 0.185764(11) 0.01706(6) Uani 1 1 d .
S1 S 0.70041(5) 0.80433(4) 0.20205(4) 0.02205(12) Uani 1 1 d .
S2 S 1.11546(5) 0.66373(4) 0.29420(4) 0.02235(12) Uani 1 1 d .
O1 O 0.72939(14) 0.62032(11) 0.07251(11) 0.0228(3) Uani 1 1 d .
O2 O 0.91420(13) 0.51944(11) 0.18849(10) 0.0206(3) Uani 1 1 d .
O3 O 1.02684(14) 0.68258(11) 0.07119(11) 0.0219(3) Uani 1 1 d .
O4 O 0.84010(15) 0.82003(11) 0.04643(11) 0.0224(3) Uani 1 1 d .
C1 C 0.5862(2) 0.71640(17) 0.14036(18) 0.0252(5) Uani 1 1 d .
H1A H 0.5801 0.6628 0.1869 0.030 Uiso 1 1 calc R
H1B H 0.5053 0.7496 0.1219 0.030 Uiso 1 1 calc R
C2 C 0.6139(2) 0.67170(18) 0.04884(17) 0.0262(5) Uani 1 1 d .
H2A H 0.5475 0.6254 0.0184 0.031 Uiso 1 1 calc R
H2B H 0.6169 0.7244 0.0006 0.031 Uiso 1 1 calc R
C3 C 0.7159(2) 0.51671(16) 0.08513(17) 0.0256(5) Uani 1 1 d .
H3A H 0.6614 0.4877 0.0255 0.031 Uiso 1 1 calc R
H3B H 0.6799 0.5038 0.1420 0.031 Uiso 1 1 calc R
C4 C 0.8417(2) 0.47334(16) 0.10257(16) 0.0238(5) Uani 1 1 d .
H4A H 0.8384 0.4013 0.1126 0.029 Uiso 1 1 calc R
H4B H 0.8773 0.4858 0.0454 0.029 Uiso 1 1 calc R
C5 C 1.0354(2) 0.47955(17) 0.21665(17) 0.0252(5) Uani 1 1 d .
H5A H 1.0777 0.4885 0.1627 0.030 Uiso 1 1 calc R
H5B H 1.0314 0.4082 0.2299 0.030 Uiso 1 1 calc R
C6 C 1.1050(2) 0.53169(17) 0.30746(16) 0.0233(5) Uani 1 1 d .
H6A H 1.1892 0.5043 0.3265 0.028 Uiso 1 1 calc R
H6B H 1.0646 0.5178 0.3617 0.028 Uiso 1 1 calc R
C7 C 1.2080(2) 0.6710(2) 0.20375(19) 0.0320(6) Uani 1 1 d .
H7A H 1.2865 0.7043 0.2340 0.038 Uiso 1 1 calc R
H7B H 1.2276 0.6034 0.1859 0.038 Uiso 1 1 calc R
C8 C 1.1461(2) 0.72550(19) 0.11125(17) 0.0262(5) Uani 1 1 d .
H8A H 1.1369 0.7959 0.1265 0.031 Uiso 1 1 calc R
H8B H 1.1969 0.7211 0.0625 0.031 Uiso 1 1 calc R
C9 C 0.9681(2) 0.72234(17) -0.02407(16) 0.0252(5) Uani 1 1 d .
H9A H 0.8977 0.6801 -0.0554 0.030 Uiso 1 1 calc R
H9B H 1.0272 0.7221 -0.0666 0.030 Uiso 1 1 calc R
C10 C 0.9237(2) 0.82535(17) -0.01573(16) 0.0233(5) Uani 1 1 d .
H10A H 0.9935 0.8693 0.0133 0.028 Uiso 1 1 calc R
H10B H 0.8819 0.8511 -0.0814 0.028 Uiso 1 1 calc R
C11 C 0.7951(2) 0.91414(16) 0.06672(17) 0.0244(5) Uani 1 1 d .
H11A H 0.7727 0.9535 0.0055 0.029 Uiso 1 1 calc R
H11B H 0.8597 0.9500 0.1147 0.029 Uiso 1 1 calc R
C12 C 0.6837(2) 0.89969(17) 0.10822(18) 0.0274(5) Uani 1 1 d .
H12A H 0.6127 0.8829 0.0535 0.033 Uiso 1 1 calc R
H12B H 0.6649 0.9628 0.1368 0.033 Uiso 1 1 calc R
Cl1 Cl 0.81340(5) 0.67458(4) 0.42737(4) 0.02006(11) Uani 1 1 d .
O5 O 0.8725(2) 0.64221(14) 0.35214(14) 0.0485(6) Uani 1 1 d .
O6 O 0.83683(17) 0.77669(12) 0.44615(13) 0.0325(4) Uani 1 1 d .
O7 O 0.68501(17) 0.65840(15) 0.39401(15) 0.0449(5) Uani 1 1 d .
O8 O 0.86140(18) 0.61914(13) 0.51478(13) 0.0370(4) Uani 1 1 d .
Cl2 Cl 1.08876(5) 0.94140(4) 0.27860(4) 0.02419(12) Uani 1 1 d .
O9 O 0.98874(16) 0.87189(13) 0.26657(13) 0.0344(4) Uani 1 1 d .
O10 O 1.0711(2) 1.01672(15) 0.34476(15) 0.0473(5) Uani 1 1 d .
O11 O 1.08995(17) 0.98304(15) 0.18457(13) 0.0424(5) Uani 1 1 d .
O12 O 1.20233(17) 0.89243(15) 0.31738(16) 0.0459(5) Uani 1 1 d .
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'
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'
Cl Cl 0.1484 0.1585 '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
O1 Cd1 O3 90.43(5)
O1 Cd1 O4 77.06(5)
O3 Cd1 O4 68.21(5)
O1 Cd1 O2 66.35(5)
O3 Cd1 O2 80.34(5)
O4 Cd1 O2 131.06(5)
O1 Cd1 O5 103.23(7)
O3 Cd1 O5 140.48(6)
O4 Cd1 O5 150.71(5)
O2 Cd1 O5 72.03(5)
O1 Cd1 S1 77.41(4)
O3 Cd1 S1 139.35(4)
O4 Cd1 S1 71.28(4)
O2 Cd1 S1 126.60(4)
O5 Cd1 S1 80.14(4)
O1 Cd1 S2 139.11(4)
O3 Cd1 S2 73.65(4)
O4 Cd1 S2 126.93(4)
O2 Cd1 S2 73.85(4)
O5 Cd1 S2 71.89(5)
S1 Cd1 S2 137.667(19)
C1 S1 C12 100.72(11)
C1 S1 Cd1 96.67(8)
C12 S1 Cd1 104.83(8)
C6 S2 C7 100.77(12)
C6 S2 Cd1 100.51(7)
C7 S2 Cd1 101.73(8)
C3 O1 C2 112.95(17)
C3 O1 Cd1 117.63(13)
C2 O1 Cd1 115.67(12)
C4 O2 C5 112.30(16)
C4 O2 Cd1 113.17(12)
C5 O2 Cd1 117.33(12)
C8 O3 C9 112.54(16)
C8 O3 Cd1 110.61(13)
C9 O3 Cd1 110.40(12)
C10 O4 C11 113.03(16)
C10 O4 Cd1 116.14(12)
C11 O4 Cd1 116.80(12)
C2 C1 S1 113.74(16)
O1 C2 C1 110.80(18)
O1 C3 C4 106.52(18)
O2 C4 C3 106.89(17)
O2 C5 C6 108.81(17)
C5 C6 S2 114.47(15)
C8 C7 S2 113.68(17)
O3 C8 C7 109.18(19)
O3 C9 C10 111.35(18)
O4 C10 C9 106.21(18)
O4 C11 C12 108.89(18)
C11 C12 S1 114.69(16)
O7 Cl1 O6 109.83(12)
O7 Cl1 O8 110.18(12)
O6 Cl1 O8 109.90(11)
O7 Cl1 O5 108.61(13)
O6 Cl1 O5 109.61(12)
O8 Cl1 O5 108.68(12)
Cl1 O5 Cd1 137.24(11)
O12 Cl2 O10 109.76(13)
O12 Cl2 O11 109.29(12)
O10 Cl2 O11 110.24(13)
O12 Cl2 O9 109.71(12)
O10 Cl2 O9 108.71(12)
O11 Cl2 O9 109.12(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cd1 O1 2.4016(15)
Cd1 O3 2.4500(15)
Cd1 O4 2.4792(15)
Cd1 O2 2.4982(15)
Cd1 O5 2.5339(17)
Cd1 S1 2.6273(6)
Cd1 S2 2.6351(6)
S1 C1 1.812(2)
S1 C12 1.822(2)
S2 C6 1.810(2)
S2 C7 1.820(2)
O1 C3 1.431(3)
O1 C2 1.437(3)
O2 C4 1.425(3)
O2 C5 1.427(3)
O3 C8 1.443(3)
O3 C9 1.443(3)
O4 C10 1.425(3)
O4 C11 1.427(3)
C1 C2 1.515(3)
C3 C4 1.493(3)
C5 C6 1.500(3)
C7 C8 1.509(3)
C9 C10 1.499(3)
C11 C12 1.510(3)
Cl1 O7 1.4198(19)
Cl1 O6 1.4243(17)
Cl1 O8 1.4278(17)
Cl1 O5 1.4396(17)
Cl2 O12 1.4237(19)
Cl2 O10 1.4249(19)
Cl2 O11 1.4353(18)
Cl2 O9 1.4444(17)
