#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/78/4317841.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_4317841
loop_
_publ_author_name
'Hirokazu Honda'
'Takashi Yoshimura'
'Masakazu Hirotsu'
'Tatsuya Kawamoto'
'Takumi Konno'
_publ_contact_author
;
Takumi Konno
Department of Chemistry, Graduate School of Science, Osaka University,
Toyonaka, Osaka 560-0043, Japan
;
_publ_contact_author_email       ' konno@ch.wani.osaka-u.ac.jp'
_publ_contact_author_fax         '+ 81-6-6850-5785'
_publ_contact_author_phone       '+ 81-6-6850-5765'
_publ_section_title
;
 Synthesis, Characterization, and Chiral Behavior of S-Bridged
 CoIIIPtIICoIII Trinuclear Complexes Composed of Bis(thiolato)-Type
 Octahedral Units cis(S)-[Co(aet)2(en)]+ and/or
 trans(N)-[Co(d-pen-N,O,S)2]- (aet = 2-Aminoethanethiolate, d-pen
 =d-Penicillaminate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2229
_journal_page_last               2237
_journal_paper_doi               10.1021/ic010696c
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C12 H52 Cl4 Co2 N8 O6 Pt S4'
_chemical_formula_weight         987.60
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.51(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.983(3)
_cell_length_b                   19.857(4)
_cell_length_c                   12.949(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     3532.8(14)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.00038
_diffrn_orient_matrix_UB_12      -0.01125
_diffrn_orient_matrix_UB_13      -0.07545
_diffrn_orient_matrix_UB_21      0.00335
_diffrn_orient_matrix_UB_22      0.04903
_diffrn_orient_matrix_UB_23      -0.01571
_diffrn_orient_matrix_UB_31      0.07271
_diffrn_orient_matrix_UB_32      -0.00232
_diffrn_orient_matrix_UB_33      0.03397
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4217
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        -12.59
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.440
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            ' red-brown '
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968.00
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.39
_refine_diff_density_min         -1.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.331
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3207
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0376
_refine_ls_shift/esd_max         0.0074
_refine_ls_shift/esd_mean        0.0012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0435
_reflns_number_gt                3207
_reflns_number_total             4067
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic010696c_1.cif
_cod_data_source_block           DD/LL-[1]Cl4.6H2O([Pt{Co(aet)2(en)}2]Cl4.6H2O)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        3532(1)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C12 H52 Cl4 Co2 N8 O6 Pt S4 '
_cod_database_code               4317841
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_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_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Pt1 0.0000 0.25749(2) 0.2500 0.02700(9) Uani d . 0.50 S
Co1 0.0000 0.08868(7) 0.2500 0.0260(3) Uani d . 0.50 S
Co2 0.0000 0.42563(7) 0.2500 0.0258(3) Uani d . 0.50 S
Cl1 -0.1649(1) 0.5492(1) 0.3967(2) 0.0466(6) Uani d . 1.00 .
Cl2 0.1697(2) -0.0224(1) 0.5606(2) 0.0540(6) Uani d . 1.00 .
S1 0.1125(1) 0.17098(9) 0.2967(2) 0.0324(5) Uani d . 1.00 .
S2 0.1112(1) 0.34399(9) 0.3232(2) 0.0325(4) Uani d . 1.00 .
O1 0.137(1) 0.2943(6) 0.663(1) 0.169(7) Uani d . 1.00 .
O2 0.078(3) -0.250(1) 0.387(3) 0.41(2) Uani d . 1.00 .
O3 0.222(2) -0.1763(9) 0.564(3) 0.30(1) Uani d . 1.00 .
N1 0.0166(4) 0.0895(3) 0.4100(5) 0.033(2) Uani d . 1.00 .
N2 0.0980(5) 0.0147(3) 0.2809(6) 0.035(2) Uani d . 1.00 .
N3 0.0343(5) 0.4243(3) 0.1165(5) 0.035(2) Uani d . 1.00 .
N4 0.0952(5) 0.4996(3) 0.3213(6) 0.036(2) Uani d . 1.00 .
C1 0.1534(6) 0.1645(4) 0.4497(7) 0.042(2) Uani d . 1.00 .
C2 0.0667(6) 0.1492(4) 0.4758(7) 0.044(2) Uani d . 1.00 .
C3 0.0455(6) -0.0493(4) 0.2374(8) 0.044(2) Uani d . 1.00 .
C4 0.1728(6) 0.3535(4) 0.2265(8) 0.045(2) Uani d . 1.00 .
C5 0.0965(7) 0.3677(5) 0.1109(8) 0.050(3) Uani d . 1.00 .
C6 0.0411(6) 0.5634(4) 0.3079(7) 0.041(2) Uani d . 1.00 .
H1 -0.0462 0.0870 0.4115 0.0392 Uiso calc . 1.00 .
H2 0.0532 0.0507 0.4456 0.0392 Uiso calc . 1.00 .
H3 0.1403 0.0242 0.2442 0.0425 Uiso calc . 1.00 .
H4 0.1350 0.0111 0.3597 0.0425 Uiso calc . 1.00 .
H5 -0.0247 0.4225 0.0510 0.0417 Uiso calc . 1.00 .
H6 0.0675 0.4650 0.1165 0.0417 Uiso calc . 1.00 .
H7 0.1302 0.4902 0.3991 0.0434 Uiso calc . 1.00 .
H8 0.1395 0.5030 0.2856 0.0434 Uiso calc . 1.00 .
H9 0.2000 0.1294 0.4774 0.0509 Uiso calc . 1.00 .
H10 0.1818 0.2059 0.4839 0.0509 Uiso calc . 1.00 .
H11 0.0235 0.1866 0.4559 0.0526 Uiso calc . 1.00 .
H12 0.0872 0.1401 0.5540 0.0526 Uiso calc . 1.00 .
H13 0.0279 -0.0523 0.1585 0.0526 Uiso calc . 1.00 .
H14 0.0859 -0.0864 0.2737 0.0526 Uiso calc . 1.00 .
H15 0.2177 0.3898 0.2503 0.0540 Uiso calc . 1.00 .
H16 0.2065 0.3131 0.2252 0.0540 Uiso calc . 1.00 .
H17 0.0573 0.3287 0.0834 0.0601 Uiso calc . 1.00 .
H18 0.1271 0.3791 0.0618 0.0601 Uiso calc . 1.00 .
H19 0.0154 0.5667 0.3640 0.0497 Uiso calc . 1.00 .
H20 0.0832 0.6005 0.3147 0.0497 Uiso calc . 1.00 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Co Co 0.349 0.972
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pt Pt -1.703 8.390
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 PT1 S1 84.03(9) 1_555 1_555 2_555 yes
S1 PT1 S2 96.53(6) 1_555 1_555 1_555 yes
S1 PT1 S2 171.26(7) 1_555 1_555 2_555 yes
S2 PT1 S2 84.25(9) 1_555 1_555 2_555 yes
S1 CO1 S1 86.9(1) 1_555 1_555 2_555 yes
S1 CO1 N1 86.9(2) 1_555 1_555 1_555 yes
S1 CO1 N1 92.5(2) 1_555 1_555 2_555 yes
S1 CO1 N2 93.9(2) 1_555 1_555 1_555 yes
S1 CO1 N2 176.3(2) 1_555 1_555 2_555 yes
N1 CO1 N1 179.1(4) 1_555 1_555 2_555 yes
N1 CO1 N2 91.2(3) 1_555 1_555 1_555 yes
N1 CO1 N2 89.5(3) 1_555 1_555 2_555 yes
N1 CO1 N2 91.2(3) 2_555 1_555 2_555 yes
N2 CO1 N2 85.5(4) 1_555 1_555 2_555 yes
S2 CO2 S2 87.6(1) 1_555 1_555 2_555 yes
S2 CO2 N3 87.3(2) 1_555 1_555 1_555 yes
S2 CO2 N3 91.6(2) 1_555 1_555 2_555 yes
S2 CO2 N4 93.6(2) 1_555 1_555 1_555 yes
S2 CO2 N4 176.7(2) 1_555 1_555 2_555 yes
N3 CO2 N3 178.5(4) 1_555 1_555 2_555 yes
N3 CO2 N4 91.5(3) 1_555 1_555 1_555 yes
N3 CO2 N4 89.6(3) 1_555 1_555 2_555 yes
N4 CO2 N4 85.4(4) 1_555 1_555 2_555 yes
PT1 S1 CO1 94.54(7) 1_555 1_555 1_555 yes
PT1 S1 C1 103.2(3) 1_555 1_555 1_555 yes
CO1 S1 C1 97.5(3) 1_555 1_555 1_555 yes
PT1 S2 CO2 94.10(7) 1_555 1_555 1_555 yes
PT1 S2 C4 105.8(3) 1_555 1_555 1_555 yes
CO2 S2 C4 97.4(3) 1_555 1_555 1_555 yes
CO1 N1 C2 115.5(5) 1_555 1_555 1_555 yes
CO1 N1 H1 107.9(5) 1_555 1_555 1_555 no
CO1 N1 H2 107.9(5) 1_555 1_555 1_555 no
C2 N1 H1 108.0(6) 1_555 1_555 1_555 no
C2 N1 H2 107.9(6) 1_555 1_555 1_555 no
H1 N1 H2 109.4(6) 1_555 1_555 1_555 no
CO1 N2 C3 108.5(5) 1_555 1_555 1_555 yes
CO1 N2 H3 109.7(5) 1_555 1_555 1_555 no
CO1 N2 H4 109.7(5) 1_555 1_555 1_555 no
C3 N2 H3 109.7(6) 1_555 1_555 1_555 no
C3 N2 H4 109.7(6) 1_555 1_555 1_555 no
H3 N2 H4 109.4(6) 1_555 1_555 1_555 no
CO2 N3 C5 116.0(5) 1_555 1_555 1_555 yes
CO2 N3 H5 107.8(5) 1_555 1_555 1_555 no
CO2 N3 H6 107.8(5) 1_555 1_555 1_555 no
C5 N3 H5 107.8(6) 1_555 1_555 1_555 no
C5 N3 H6 107.8(6) 1_555 1_555 1_555 no
H5 N3 H6 109.5(6) 1_555 1_555 1_555 no
CO2 N4 C6 108.6(5) 1_555 1_555 1_555 yes
CO2 N4 H7 109.7(5) 1_555 1_555 1_555 no
CO2 N4 H8 109.7(5) 1_555 1_555 1_555 no
C6 N4 H7 109.7(6) 1_555 1_555 1_555 no
C6 N4 H8 109.7(6) 1_555 1_555 1_555 no
H7 N4 H8 109.5(6) 1_555 1_555 1_555 no
S1 C1 C2 108.2(5) 1_555 1_555 1_555 yes
S1 C1 H9 109.8(7) 1_555 1_555 1_555 no
S1 C1 H10 109.8(7) 1_555 1_555 1_555 no
C2 C1 H9 109.8(8) 1_555 1_555 1_555 no
C2 C1 H10 109.8(8) 1_555 1_555 1_555 no
H9 C1 H10 109.5(7) 1_555 1_555 1_555 no
N1 C2 C1 108.6(7) 1_555 1_555 1_555 yes
N1 C2 H11 109.7(7) 1_555 1_555 1_555 no
N1 C2 H12 109.6(7) 1_555 1_555 1_555 no
C1 C2 H11 109.8(8) 1_555 1_555 1_555 no
C1 C2 H12 109.7(8) 1_555 1_555 1_555 no
H11 C2 H12 109.4(8) 1_555 1_555 1_555 no
N2 C3 C3 107.6(5) 1_555 1_555 2_555 yes
N2 C3 H13 110.0(7) 1_555 1_555 1_555 no
N2 C3 H14 109.9(8) 1_555 1_555 1_555 no
C3 C3 H13 110.0(10) 2_555 1_555 1_555 no
C3 C3 H14 109.9(7) 2_555 1_555 1_555 no
H13 C3 H14 109.5(8) 1_555 1_555 1_555 no
S2 C4 C5 107.9(6) 1_555 1_555 1_555 yes
S2 C4 H15 109.9(7) 1_555 1_555 1_555 no
S2 C4 H16 109.9(7) 1_555 1_555 1_555 no
C5 C4 H15 109.8(8) 1_555 1_555 1_555 no
C5 C4 H16 109.8(8) 1_555 1_555 1_555 no
H15 C4 H16 109.4(8) 1_555 1_555 1_555 no
N3 C5 C4 109.7(7) 1_555 1_555 1_555 yes
N3 C5 H17 109.3(8) 1_555 1_555 1_555 no
N3 C5 H18 109.4(8) 1_555 1_555 1_555 no
C4 C5 H17 109.4(8) 1_555 1_555 1_555 no
C4 C5 H18 109.5(9) 1_555 1_555 1_555 no
H17 C5 H18 109.5(9) 1_555 1_555 1_555 no
N4 C6 C6 107.9(5) 1_555 1_555 2_555 yes
N4 C6 H19 109.9(7) 1_555 1_555 1_555 no
N4 C6 H20 109.8(7) 1_555 1_555 1_555 no
C6 C6 H19 109.9(9) 2_555 1_555 1_555 no
C6 C6 H20 109.8(7) 2_555 1_555 1_555 no
H19 C6 H20 109.5(8) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
PT1 S1 2.312(2) 1_555 1_555 yes
PT1 S2 2.316(2) 1_555 1_555 yes
CO1 S1 2.251(2) 1_555 1_555 yes
CO1 N1 1.986(6) 1_555 1_555 yes
CO1 N2 2.001(6) 1_555 1_555 yes
CO2 S2 2.245(2) 1_555 1_555 yes
CO2 N3 1.990(6) 1_555 1_555 yes
CO2 N4 1.998(6) 1_555 1_555 yes
S1 C1 1.831(8) 1_555 1_555 yes
S2 C4 1.839(8) 1_555 1_555 yes
N1 C2 1.478(10) 1_555 1_555 yes
N2 C3 1.482(10) 1_555 1_555 yes
N3 C5 1.48(1) 1_555 1_555 yes
N4 C6 1.478(10) 1_555 1_555 yes
C1 C2 1.50(1) 1_555 1_555 yes
C3 C3 1.52(2) 1_555 2_555 yes
C4 C5 1.50(1) 1_555 1_555 yes
C6 C6 1.51(2) 1_555 2_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
CL1 N3 3.241(7) 1_555 4_565 ?
CL1 O1 3.27(1) 1_555 3_566 ?
CL1 N2 3.330(7) 1_555 5_455 ?
CL1 N4 3.510(7) 1_555 3_566 ?
CL2 N1 3.249(6) 1_555 3_556 ?
CL2 N4 3.265(7) 1_555 7_556 ?
CL2 N2 3.429(7) 1_555 4_555 ?
S2 C1 3.584(8) 1_555 7_556 ?
O1 O2 3.15(4) 1_555 3_556 ?
O1 O3 3.37(3) 1_555 6_556 ?
O1 O2 3.47(3) 1_555 4_555 ?
O2 O3 3.16(4) 1_555 7_546 ?
