#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:15:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178842 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/96/4109634.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_4109634
loop_
_publ_author_name
'Qichun Zhang'
'Xianhui Bu'
'Jian Zhang'
'Tao Wu'
'Pingyun Feng'
_publ_section_title
;
 Chiral Semiconductor Frameworks from Cadmium Sulfide Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8412
_journal_page_last               8413
_journal_paper_doi               10.1021/ja072274t
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C98.67 H99.33 Cd8 S15'
_chemical_formula_weight         2665.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           180
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   19.7205(3)
_cell_length_b                   19.7205(3)
_cell_length_c                   22.9816(4)
_cell_measurement_reflns_used    6715
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.25
_cell_volume                     7740.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54109
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             3946
_refine_diff_density_max         1.298
_refine_diff_density_min         -1.992
_refine_diff_density_rms         0.408
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(8)
_refine_ls_extinction_coef       0.0044(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         5708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1101P)²+44.4556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                4791
_reflns_number_total             5708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja072274tsi20070530_053035.cif
_cod_data_source_block           a
_cod_database_code               4109634
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/3'
'-y, x-y, z+2/3'
'-x, -y, z'
'-x+y, -x, z+1/3'
'y, -x+y, z+2/3'
'-y, -x, -z+2/3'
'x-y, -y, -z'
'x, x-y, -z+1/3'
'y, x, -z+2/3'
'-x+y, y, -z'
'-x, -x+y, -z+1/3'
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 0.54984(4) 0.86636(5) 0.10229(3) 0.0456(2) Uani 1 1 d .
Cd2 Cd 0.53286(4) 0.91442(4) -0.06188(3) 0.0390(2) Uani 1 1 d .
S31 S 0.4997(2) 0.79964(15) 0.00374(17) 0.0712(11) Uani 1 1 d .
S33 S 0.67407(14) 0.99724(14) 0.08359(9) 0.0381(5) Uani 1 1 d .
S34 S 0.44629(17) 0.8902(2) 0.14813(12) 0.0590(8) Uani 1 1 d .
S41 S 0.5000 1.0000 0.0000 0.0290(9) Uani 1 4 d S
C311 C 0.5583(12) 0.7608(11) -0.0158(7) 0.152(14) Uani 1 1 d G
C312 C 0.5207(12) 0.6801(11) -0.0230(14) 0.65(9) Uiso 1 1 d G
C313 C 0.5609(17) 0.6456(9) -0.0470(16) 0.44(5) Uiso 1 1 d G
C314 C 0.6386(17) 0.6918(15) -0.0638(11) 0.196(14) Uiso 1 1 d G
C315 C 0.6761(13) 0.7726(14) -0.0567(8) 0.150(9) Uiso 1 1 d G
C316 C 0.6360(13) 0.8071(8) -0.0327(7) 0.172(17) Uani 1 1 d G
C317 C 0.518(3) 0.541(2) -0.0082(18) 0.24(2) Uiso 1 1 d .
C321 C 0.7013(10) 0.8506(5) 0.1667 0.056(4) Uani 1 2 d S
C322 C 0.7386(13) 0.8766(12) 0.2196(8) 0.108(8) Uani 1 1 d .
C323 C 0.8083(18) 0.9106(14) 0.2310(16) 0.159(14) Uani 1 1 d .
C324 C 0.8509(12) 0.9326(14) 0.1898(10) 0.110(10) Uani 1 1 d .
C331 C 0.7186(4) 1.0340(6) 0.1520(3) 0.053(3) Uani 1 1 d G
C332 C 0.7997(4) 1.0708(5) 0.1553(4) 0.065(4) Uani 1 1 d G
C333 C 0.8375(5) 1.1042(7) 0.2074(5) 0.104(7) Uani 1 1 d G
C334 C 0.7942(8) 1.1007(10) 0.2562(4) 0.142(11) Uani 1 1 d G
C335 C 0.7130(8) 1.0639(12) 0.2528(3) 0.160(13) Uani 1 1 d G
C336 C 0.6752(5) 1.0306(9) 0.2007(4) 0.116(9) Uani 1 1 d G
C337 C 0.9096(19) 1.1431(18) 0.2233(14) 0.182(15) Uani 1 1 d .
C341 C 0.3711(4) 0.8032(6) 0.1833(5) 0.080(5) Uani 1 1 d G
C342 C 0.2922(5) 0.7778(7) 0.1748(6) 0.115(8) Uani 1 1 d G
C343 C 0.2356(4) 0.7116(8) 0.2036(6) 0.138(11) Uani 1 1 d G
C344 C 0.2579(5) 0.6709(6) 0.2410(6) 0.098(6) Uani 1 1 d G
C345 C 0.3368(6) 0.6963(8) 0.2496(6) 0.167(14) Uani 1 1 d G
C346 C 0.3934(4) 0.7625(8) 0.2208(6) 0.177(15) Uani 1 1 d G
C347 C 0.1451(11) 0.6806(13) 0.1921(12) 0.137(11) Uani 1 1 d .
S32 S 0.6025(3) 0.7785(3) 0.1485(2) 0.1080(19) 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'
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 '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
S32 Cd1 S34 104.70(14) 9_565 .
S32 Cd1 S33 96.70(16) 9_565 .
S34 Cd1 S33 109.65(10) . .
S32 Cd1 S31 128.25(17) 9_565 .
S34 Cd1 S31 108.80(13) . .
S33 Cd1 S31 107.45(10) . .
S32 Cd1 S32 27.4(3) 9_565 .
S34 Cd1 S32 124.69(14) . .
S33 Cd1 S32 103.71(13) . .
S31 Cd1 S32 101.31(14) . .
S31 Cd2 S41 103.00(10) . .
S31 Cd2 S34 117.09(12) . 11
S41 Cd2 S34 100.49(6) . 11
S31 Cd2 S33 115.78(11) . 8_675
S41 Cd2 S33 103.03(5) . 8_675
S34 Cd2 S33 114.16(10) 11 8_675
C311 S31 Cd2 108.1(7) . .
C311 S31 Cd1 106.5(6) . .
Cd2 S31 Cd1 102.01(9) . .
C331 S33 Cd2 100.9(3) . 8_675
C331 S33 Cd1 107.1(3) . .
Cd2 S33 Cd1 101.65(9) 8_675 .
C341 S34 Cd2 106.2(3) . 11
C341 S34 Cd1 111.4(4) . .
Cd2 S34 Cd1 103.77(10) 11 .
Cd2 S41 Cd2 111.49(3) 4_675 .
Cd2 S41 Cd2 109.32(3) 4_675 8_675
Cd2 S41 Cd2 107.63(3) . 8_675
Cd2 S41 Cd2 107.63(3) 4_675 11
Cd2 S41 Cd2 109.32(3) . 11
Cd2 S41 Cd2 111.49(3) 8_675 11
C312 C311 C316 120.0 . .
C312 C311 S31 116.4(13) . .
C316 C311 S31 122.8(14) . .
C313 C312 C311 120.0 . .
C312 C313 C314 120.0 . .
C312 C313 C317 106(2) . .
C314 C313 C317 124(2) . .
C315 C314 C313 120.0 . .
C314 C315 C316 120.0 . .
C315 C316 C311 120.0 . .
C317 C317 C313 153.5(16) 4_665 .
C322 C321 C322 125(3) . 9_565
C322 C321 S32 101.7(11) . 9_565
C322 C321 S32 131.7(14) 9_565 9_565
C322 C321 S32 131.7(14) . .
C322 C321 S32 101.7(11) 9_565 .
S32 C321 S32 39.9(6) 9_565 .
C323 C322 C321 130(3) . .
C323 C322 C324 32(2) . .
C321 C322 C324 98.0(16) . .
C324 C323 C322 115(3) . .
C324 C324 C323 140(2) 9_565 .
C324 C324 C322 108.9(9) 9_565 .
C323 C324 C322 32.9(14) . .
C332 C331 C336 120.0 . .
C332 C331 S33 118.0(5) . .
C336 C331 S33 122.0(5) . .
C333 C332 C331 120.0 . .
C337 C333 C332 134.3(19) . .
C337 C333 C334 105.7(19) . .
C332 C333 C334 120.0 . .
C333 C334 C335 120.0 . .
C334 C335 C336 120.0 . .
C335 C336 C331 120.0 . .
C342 C341 C346 120.0 . .
C342 C341 S34 121.3(5) . .
C346 C341 S34 118.7(5) . .
C341 C342 C343 120.0 . .
C342 C343 C344 120.0 . .
C342 C343 C347 120.0(9) . .
C344 C343 C347 119.9(9) . .
C345 C344 C343 120.0 . .
C346 C345 C344 120.0 . .
C345 C346 C341 120.0 . .
S32 S32 C321 70.0(3) 9_565 .
S32 S32 Cd1 83.1(4) 9_565 9_565
C321 S32 Cd1 107.3(2) . 9_565
S32 S32 Cd1 69.6(4) 9_565 .
C321 S32 Cd1 101.5(2) . .
Cd1 S32 Cd1 130.1(3) 9_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 S32 2.499(5) 9_565
Cd1 S34 2.542(3) .
Cd1 S33 2.554(2) .
Cd1 S31 2.557(4) .
Cd1 S32 2.647(6) .
Cd2 S31 2.519(3) .
Cd2 S41 2.5266(6) .
Cd2 S34 2.529(3) 11
Cd2 S33 2.530(3) 8_675
S31 C311 1.735(13) .
S33 C331 1.769(6) .
S33 Cd2 2.529(3) 8_675
S34 C341 1.803(7) .
S34 Cd2 2.529(3) 11
S41 Cd2 2.5266(6) 4_675
S41 Cd2 2.5266(7) 8_675
S41 Cd2 2.5266(7) 11
C311 C312 1.3900 .
C311 C316 1.3900 .
C312 C313 1.3900 .
C313 C314 1.3900 .
C313 C317 2.00(4) .
C314 C315 1.3900 .
C315 C316 1.3900 .
C317 C317 1.41(8) 4_665
C321 C322 1.380(17) .
C321 C322 1.380(17) 9_565
C321 S32 1.795(17) 9_565
C321 S32 1.795(17) .
C322 C323 1.22(3) .
C322 C324 2.04(3) .
C323 C324 1.19(4) .
C324 C324 1.10(5) 9_565
C331 C332 1.3900 .
C331 C336 1.3900 .
C332 C333 1.3900 .
C333 C337 1.29(3) .
C333 C334 1.3900 .
C334 C335 1.3900 .
C335 C336 1.3900 .
C341 C342 1.3900 .
C341 C346 1.3900 .
C342 C343 1.3900 .
C343 C344 1.3900 .
C343 C347 1.59(2) .
C344 C345 1.3900 .
C345 C346 1.3900 .
S32 S32 1.226(12) 9_565
S32 Cd1 2.499(5) 9_565
