#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/24/4322474.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_4322474
loop_
_publ_author_name
'Ksenia Krylova'
'Chandrika P. Kulatilleke'
'Mary Jane Heeg'
'Cynthia A. Salhi'
'L. A. Ochrymowycz'
'D. B. Rorabacher'
_publ_section_title
;
 A Structural Strategy for Generating Rapid Electron-Transfer Kinetics in
 Copper(II/I) Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4322
_journal_page_last               4328
_journal_paper_doi               10.1021/ic990365o
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C10 H18 O S4'
_chemical_formula_weight         282.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.211(2)
_cell_length_b                   8.5113(9)
_cell_length_c                   20.548(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_min      20
_cell_volume                     2660.3(6)
_computing_cell_refinement       Siemens
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        Siemens
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       '2-theta scans'
_diffrn_radiation_monochromator  Ni
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2020
_diffrn_reflns_theta_max         55.02
_diffrn_reflns_theta_min         6.34
_diffrn_standards_decay_%        7
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.344
_exptl_absorpt_correction_T_max  0.061
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       'rectangular rods'
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.932
_refine_ls_goodness_of_fit_obs   0.969
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_restrained_S_obs      0.969
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_obs          0.0474
_refine_ls_shift/esd_max         -0.257
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0983P)²+5.2588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1435
_refine_ls_wR_factor_obs         0.1297
_reflns_number_observed          1458
_reflns_number_total             1668
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990365o_1.cif
_cod_data_source_block           sol2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0983P)^2^+5.2588P] 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^)+(0.0983P)^2^+5.2588P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322474
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
S1 S 0.17077(6) -0.23991(13) 0.45790(5) 0.0377(4) Uani 1 d . .
S2 S 0.09900(7) 0.21552(12) 0.36215(6) 0.0435(4) Uani 1 d . .
S3 S -0.16936(7) 0.0456(2) 0.31168(6) 0.0505(4) Uani 1 d . .
S4 S -0.11173(8) -0.37773(14) 0.42971(6) 0.0546(5) Uani 1 d . .
C1 C 0.1756(3) -0.0777(5) 0.3990(2) 0.0332(10) Uani 1 d . .
C2 C 0.1145(3) 0.0562(5) 0.4194(2) 0.0337(10) Uani 1 d . .
C3 C 0.0047(3) 0.1448(6) 0.3158(2) 0.0426(11) Uani 1 d . .
C4 C -0.0819(3) 0.1548(7) 0.3514(3) 0.0502(12) Uani 1 d . .
C5 C -0.1388(4) -0.1578(7) 0.3335(3) 0.064(2) Uani 1 d . .
C6 C -0.1708(3) -0.2019(8) 0.3996(3) 0.066(2) Uani 1 d . .
C7 C -0.0091(3) -0.2873(5) 0.4561(2) 0.0394(11) Uani 1 d . .
C8 C 0.0755(3) -0.3521(5) 0.4277(2) 0.0349(10) Uani 1 d . .
C9 C 0.0790(3) -0.3661(5) 0.3541(2) 0.0383(11) Uani 1 d . .
O1 O 0.0809(2) -0.2163(3) 0.32211(12) 0.0321(7) Uani 1 d . .
C10 C 0.1642(3) -0.1394(5) 0.3307(2) 0.0342(10) Uani 1 d . .
H1 H 0.2334(31) -0.0388(48) 0.4026(19) 0.041(12) Uiso 1 d . .
H2A H 0.1360(30) 0.1015(49) 0.4577(23) 0.041(12) Uiso 1 d . .
H2B H 0.0639(28) 0.0142(42) 0.4316(17) 0.022(10) Uiso 1 d . .
H3A H 0.0196(29) 0.0379(56) 0.3016(20) 0.040(12) Uiso 1 d . .
H3B H 0.0063(35) 0.2023(62) 0.2815(27) 0.062(16) Uiso 1 d . .
H4A H -0.0716(35) 0.1197(57) 0.3951(26) 0.058(15) Uiso 1 d . .
H4B H -0.1045(38) 0.2595(71) 0.3555(27) 0.070(17) Uiso 1 d . .
H5A H -0.0687(39) -0.1684(59) 0.3299(24) 0.068(15) Uiso 1 d . .
H5B H -0.1631(39) -0.2358(69) 0.3031(30) 0.076(18) Uiso 1 d . .
H6A H -0.1624(47) -0.0929(85) 0.4203(33) 0.105(23) Uiso 1 d . .
H6B H -0.2371(43) -0.2285(61) 0.3973(24) 0.074(16) Uiso 1 d . .
H7A H -0.0107(25) -0.1706(48) 0.4442(18) 0.029(10) Uiso 1 d . .
H7B H -0.0092(30) -0.3066(48) 0.5048(25) 0.048(12) Uiso 1 d . .
H8 H 0.0839(28) -0.4573(54) 0.4421(21) 0.043(12) Uiso 1 d . .
H9A H 0.0230(33) -0.4191(53) 0.3385(22) 0.046(12) Uiso 1 d . .
H9B H 0.1233(30) -0.4298(51) 0.3404(21) 0.037(12) Uiso 1 d . .
H10A H 0.1677(24) -0.0593(47) 0.3026(19) 0.023(10) Uiso 1 d . .
H10B H 0.2111(30) -0.2211(52) 0.3180(21) 0.046(12) Uiso 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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C1 S1 C8 101.5(2) . . ?
C2 S2 C3 101.2(2) . . ?
C4 S3 C5 100.7(3) . . ?
C7 S4 C6 100.0(2) . . ?
C10 C1 C2 116.4(4) . . ?
C10 C1 S1 110.3(3) . . ?
C2 C1 S1 110.7(3) . . ?
C1 C2 S2 117.2(3) . . ?
C4 C3 S2 114.4(3) . . ?
C3 C4 S3 113.0(4) . . ?
C6 C5 S3 112.0(4) . . ?
C5 C6 S4 110.4(4) . . ?
C8 C7 S4 117.2(3) . . ?
C9 C8 C7 116.2(4) . . ?
C9 C8 S1 110.4(3) . . ?
C7 C8 S1 110.4(3) . . ?
O1 C9 C8 112.8(3) . . ?
C9 O1 C10 111.5(3) . . ?
O1 C10 C1 112.0(3) . . ?
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
S1 C1 1.838(4) . ?
S1 C8 1.844(4) . ?
S2 C2 1.811(4) . ?
S2 C3 1.824(5) . ?
S3 C4 1.817(5) . ?
S3 C5 1.847(6) . ?
S4 C7 1.823(4) . ?
S4 C6 1.852(7) . ?
C1 C10 1.508(6) . ?
C1 C2 1.530(6) . ?
C3 C4 1.511(7) . ?
C5 C6 1.491(8) . ?
C7 C8 1.518(6) . ?
C8 C9 1.518(6) . ?
C9 O1 1.434(5) . ?
O1 C10 1.437(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 S1 C1 C10 -44.7(3) . . . . ?
C8 S1 C1 C2 85.7(3) . . . . ?
C10 C1 C2 S2 -45.0(5) . . . . ?
S1 C1 C2 S2 -172.0(2) . . . . ?
C3 S2 C2 C1 89.9(4) . . . . ?
C2 S2 C3 C4 74.4(4) . . . . ?
S2 C3 C4 S3 -167.3(3) . . . . ?
C5 S3 C4 C3 75.4(4) . . . . ?
C4 S3 C5 C6 83.0(4) . . . . ?
S3 C5 C6 S4 -162.7(3) . . . . ?
C7 S4 C6 C5 79.0(4) . . . . ?
C6 S4 C7 C8 -124.6(4) . . . . ?
S4 C7 C8 C9 51.0(5) . . . . ?
S4 C7 C8 S1 177.7(2) . . . . ?
C1 S1 C8 C9 43.3(3) . . . . ?
C1 S1 C8 C7 -86.6(3) . . . . ?
C7 C8 C9 O1 68.6(5) . . . . ?
S1 C8 C9 O1 -58.1(4) . . . . ?
C8 C9 O1 C10 71.7(4) . . . . ?
C9 O1 C10 C1 -73.1(4) . . . . ?
C2 C1 C10 O1 -66.6(5) . . . . ?
S1 C1 C10 O1 60.6(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 433608
