#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/91/7009196.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_7009196
loop_
_publ_author_name
'Ken'ichi Kitano'
'Rika Tanaka'
'Takahiro Kimura'
'Toshiyuki Tsuda'
'Seiji Shimizu'
'Hideaki Takagi'
'Takanori Nishioka'
'Daisuke Shiomi'
'Akio Ichimura'
'Isamu Kinoshita'
'Kiyoshi Isobe'
'Shun'ichiro Ooi'
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Lantern-type dinuclear CrIIIPtII and VIVPtII complexes bridged by
 pyridine-2-thiolate. Synthesis and characterization
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              995
_journal_page_last               1000
_journal_paper_doi               10.1039/a909241b
_journal_year                    2000
_chemical_formula_sum            'C28 H31 Cr N6 O Pt S4'
_chemical_formula_weight         842.92
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_audit_creation_date             'Mon Sep 27 20:10:37 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.929(5)
_cell_length_b                   14.9289
_cell_length_c                   14.320(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.4
_cell_volume                     3191.5(19)
_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
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.02764
_diffrn_orient_matrix_UB_12      0.02903
_diffrn_orient_matrix_UB_13      -0.05595
_diffrn_orient_matrix_UB_21      0.04844
_diffrn_orient_matrix_UB_22      -0.02538
_diffrn_orient_matrix_UB_23      -0.04033
_diffrn_orient_matrix_UB_31      -0.03710
_diffrn_orient_matrix_UB_32      -0.05477
_diffrn_orient_matrix_UB_33      -0.01097
_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  0.019
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2706
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        -8.99
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.996
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1660.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.75
_refine_diff_density_min         -1.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.635
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1253
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0340
_refine_ls_shift/esd_max         0.0000
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00040|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0479
_reflns_number_observed          1253
_reflns_number_total             2702
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            a909241b.txt
_cod_data_source_block           '[Pt(4-mpyt)4CrOH]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00040|Fo|^2^]' 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) + 0.00040|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3191(1)
_cod_original_sg_symbol_H-M      'P 4/n c c    '
_cod_original_formula_sum        'C28 H31 Cr N6 O Pt S4 '
_cod_database_code               7009196
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,1/2+z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,1/2+z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,1/2-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,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
Pt(1) 0.2500 0.2500 0.22973(3) 0.03390(7) Uani d . 0.25 S
Cr(1) 0.2500 0.2500 0.4058(1) 0.0349(2) Uani d . 0.25 S
S(1) 0.4054(1) 0.2439(2) 0.2291(1) 0.0443(4) Uani d . 1.00 .
O(1) 0.2500 0.2500 0.5406(8) 0.053(2) Uani d . 0.25 S
N(1) 0.3787(4) 0.3078(4) 0.4045(4) 0.041(2) Uani d . 1.00 .
N(2) 0.6513(10) -0.6513 0.7500 0.180(8) Uani d . 0.50 S
C(1) 0.4377(5) 0.2943(5) 0.3338(5) 0.038(2) Uani d . 1.00 .
C(2) 0.5269(5) 0.3196(5) 0.3437(6) 0.045(2) Uani d . 1.00 .
C(3) 0.5571(5) 0.3608(5) 0.4235(6) 0.054(3) Uani d . 1.00 .
C(4) 0.4928(6) 0.3776(6) 0.4924(6) 0.059(3) Uani d . 1.00 .
C(5) 0.4082(6) 0.3512(6) 0.4798(6) 0.053(2) Uani d . 1.00 .
C(6) 0.6540(6) 0.3868(7) 0.4349(8) 0.079(4) Uani d . 1.00 .
C(7) 0.5326(8) -0.5326 0.7500 0.092(4) Uani d . 0.50 S
C(8) 0.597(1) -0.5972 0.7500 0.098(4) Uani d . 0.50 S
H(1) 0.5706 0.3094 0.2963 0.0503 Uiso calc . 1.00 .
H(2) 0.5099 0.4116 0.5481 0.0664 Uiso calc . 1.00 .
H(3) 0.3638 0.3604 0.5349 0.0595 Uiso calc . 1.00 .
H(4) 0.6929 0.3371 0.4333 0.0820 Uiso calc . 1.00 .
H(5) 0.6722 0.4298 0.3895 0.0820 Uiso calc . 1.00 .
H(6) 0.6645 0.4165 0.4967 0.0820 Uiso calc . 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 112 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 124 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 4 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 24 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 16 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cr 0 4 0.321 0.624
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pt 0 4 -1.703 8.390
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 -1 -2
-2 0 -2
-3 1 0
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
Cr(1) Pt(1) S(1) 90.22(4) 1_555 1_555 1_555 yes
Cr(1) Pt(1) S(1) 90.22(4) 1_555 1_555 4_555 yes
Cr(1) Pt(1) S(1) 90.22(4) 1_555 1_555 6_555 yes
Cr(1) Pt(1) S(1) 90.22(4) 1_555 1_555 7_555 yes
S(1) Pt(1) S(1) 179.57(9) 1_555 1_555 4_555 yes
S(1) Pt(1) S(1) 89.999(2) 1_555 1_555 6_555 yes
S(1) Pt(1) S(1) 89.999(2) 1_555 1_555 7_555 yes
S(1) Pt(1) S(1) 89.999(2) 4_555 1_555 6_555 yes
S(1) Pt(1) S(1) 89.999(2) 4_555 1_555 7_555 yes
S(1) Pt(1) S(1) 179.57(9) 6_555 1_555 7_555 yes
Pt(1) Cr(1) O(1) 180.0000(1) 1_555 1_555 1_555 yes
Pt(1) Cr(1) N(1) 89.5(2) 1_555 1_555 1_555 yes
Pt(1) Cr(1) N(1) 89.5(2) 1_555 1_555 4_555 yes
Pt(1) Cr(1) N(1) 89.5(2) 1_555 1_555 6_555 yes
Pt(1) Cr(1) N(1) 89.5(2) 1_555 1_555 7_555 yes
O(1) Cr(1) N(1) 90.5(2) 1_555 1_555 1_555 yes
O(1) Cr(1) N(1) 90.5(2) 1_555 1_555 4_555 yes
O(1) Cr(1) N(1) 90.5(2) 1_555 1_555 6_555 yes
O(1) Cr(1) N(1) 90.5(2) 1_555 1_555 7_555 yes
N(1) Cr(1) N(1) 179.0(4) 1_555 1_555 4_555 yes
N(1) Cr(1) N(1) 90.00(1) 1_555 1_555 6_555 yes
N(1) Cr(1) N(1) 90.00(1) 1_555 1_555 7_555 yes
N(1) Cr(1) N(1) 90.00(1) 4_555 1_555 6_555 yes
N(1) Cr(1) N(1) 90.00(1) 4_555 1_555 7_555 yes
N(1) Cr(1) N(1) 179.0(4) 6_555 1_555 7_555 yes
Pt(1) S(1) C(1) 104.8(2) 1_555 1_555 1_555 yes
Cr(1) N(1) C(1) 122.5(5) 1_555 1_555 1_555 yes
Cr(1) N(1) C(5) 119.6(6) 1_555 1_555 1_555 yes
C(1) N(1) C(5) 117.5(7) 1_555 1_555 1_555 yes
S(1) C(1) N(1) 121.7(5) 1_555 1_555 1_555 yes
S(1) C(1) C(2) 118.0(6) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 120.3(7) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 121.4(8) 1_555 1_555 1_555 yes
C(1) C(2) H(1) 122.6(8) 1_555 1_555 1_555 no
C(3) C(2) H(1) 116.0(8) 1_555 1_555 1_555 no
C(2) C(3) C(4) 116.2(7) 1_555 1_555 1_555 yes
C(2) C(3) C(6) 121.4(9) 1_555 1_555 1_555 yes
C(4) C(3) C(6) 122.4(8) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 120.1(8) 1_555 1_555 1_555 yes
C(3) C(4) H(2) 119.2(8) 1_555 1_555 1_555 no
C(5) C(4) H(2) 120.6(10) 1_555 1_555 1_555 no
N(1) C(5) C(4) 124.4(9) 1_555 1_555 1_555 yes
N(1) C(5) H(3) 117.9(8) 1_555 1_555 1_555 no
C(4) C(5) H(3) 117.5(8) 1_555 1_555 1_555 no
C(3) C(6) H(4) 112.8(9) 1_555 1_555 1_555 no
C(3) C(6) H(5) 112.0(9) 1_555 1_555 1_555 no
C(3) C(6) H(6) 111.1(9) 1_555 1_555 1_555 no
H(4) C(6) H(5) 109(1) 1_555 1_555 1_555 no
H(4) C(6) H(6) 105.7(9) 1_555 1_555 1_555 no
H(5) C(6) H(6) 105.0(10) 1_555 1_555 1_555 no
N(2) C(8) C(7) 180.0 1_555 1_555 1_555 yes
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
Pt(1) Cr(1) 2.522(2) 1_555 1_555 yes
Pt(1) S(1) 2.321(2) 1_555 1_555 yes
Pt(1) S(1) 2.321(2) 1_555 4_555 yes
Pt(1) S(1) 2.321(2) 1_555 6_555 yes
Pt(1) S(1) 2.321(2) 1_555 7_555 yes
Cr(1) O(1) 1.93(1) 1_555 1_555 yes
Cr(1) N(1) 2.106(6) 1_555 1_555 yes
Cr(1) N(1) 2.106(6) 1_555 4_555 yes
Cr(1) N(1) 2.106(6) 1_555 6_555 yes
Cr(1) N(1) 2.106(6) 1_555 7_555 yes
S(1) C(1) 1.745(7) 1_555 1_555 yes
N(1) C(1) 1.358(9) 1_555 1_555 yes
N(1) C(5) 1.333(10) 1_555 1_555 yes
N(2) C(8) 1.14(2) 1_555 1_555 yes
C(1) C(2) 1.392(9) 1_555 1_555 yes
C(2) C(3) 1.37(1) 1_555 1_555 yes
C(2) H(1) 0.954 1_555 1_555 no
C(3) C(4) 1.40(1) 1_555 1_555 yes
C(3) C(6) 1.51(1) 1_555 1_555 yes
C(4) C(5) 1.34(1) 1_555 1_555 yes
C(4) H(2) 0.979 1_555 1_555 no
C(5) H(3) 1.039 1_555 1_555 no
C(6) H(4) 0.944 1_555 1_555 no
C(6) H(5) 0.953 1_555 1_555 no
C(6) H(6) 1.002 1_555 1_555 no
C(7) C(8) 1.37(2) 1_555 1_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
Pt(1) Cr(1) 2.522(2) 1_555 1_555 ?
Pt(1) O(1) 2.71(1) 1_555 2_554 ?
S(1) O(1) 3.560(9) 1_555 2_554 ?
N(2) C(2) 3.401(8) 1_555 3_545 ?
N(2) C(2) 3.401(8) 1_555 14_556 ?
C(2) C(7) 3.56(2) 1_555 5_654 ?
