#------------------------------------------------------------------------------
#$Date: 2017-07-16 21:34:17 +0300 (Sun, 16 Jul 2017) $
#$Revision: 198748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/76/4327667.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_4327667
loop_
_publ_author_name
'Toshiaki Yonemura'
'Kimi Shibuya'
'Tomoharu Ama'
'Hiroshi Kawaguchi'
'Ken-ichi Okamoto'
'Jinsai Hidaka'
'Takaji Yasui'
_publ_section_title
;
 Three-Membered -SCoCH2 Chelate Ring Complex Formed by
 Photodecarboxylation Reaction of Optically Active
 trans(O)-[Co(edtda)(en)]Cl (edtda = Ethylenedithiodiacetate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3244
_journal_page_last               3247
_journal_paper_doi               10.1021/ic981391+
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C7 H16 Cl Co N2 O6 S2 '
_chemical_formula_sum            'C7 H16 Cl Co N2 O6 S2'
_chemical_formula_weight         382.73
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.401(1)
_cell_length_b                   14.782(1)
_cell_length_c                   15.160(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      11.0
_cell_volume                     2779.0(3)
_computing_cell_refinement       'Enraf Nonius CAD4 Diffractometer '
_computing_data_collection       'Enraf Nonius CAD4 Diffractometer'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    MolEN
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       'ω-\2q scan'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         ' Enraf Nonius sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.015
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4519
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.74
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.83
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1568.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.18
_refine_diff_density_min         0.00
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.03
_refine_ls_shift/esd_mean        0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00000|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          3058
_reflns_number_total             4519
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic9813912B_2.cif
_cod_data_source_block           trans(C,O)-[Co(CH2S(CH2)2SCH2COO)(en)]+(2)
_cod_depositor_comments
;
 Placing the _exptl_crystal_description data item into an unlooped context.

 Antanas Vaitkus,
 2017-07-16

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|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) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2779.0(2)
_cod_original_formula_sum        'C7 H16 Cl Co N2 O6 S2 '
_cod_database_code               4327667
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
Co 0.32530(5) 0.37764(4) 0.06208(4) 1.64(1) Bani . 1.00
S(1) 0.1508(1) 0.41025(9) 0.06657(9) 2.16(2) Bani . 1.00
S(2) 0.3384(1) 0.3904(1) 0.20673(9) 2.74(3) Bani . 1.00
O(1) 0.3427(3) 0.4956(2) -0.0006(3) 2.29(7) Bani . 1.00
O(2) 0.2705(4) 0.6264(3) -0.0397(3) 3.39(9) Bani . 1.00
N(1) 0.4806(4) 0.3568(3) 0.0462(3) 2.45(9) Bani . 1.00
N(2) 0.3085(4) 0.3090(3) -0.0492(3) 2.52(9) Bani . 1.00
C(1) 0.2661(5) 0.5514(3) -0.0018(4) 2.21(9) Bani . 1.00
C(2) 0.1642(5) 0.5295(4) 0.0490(4) 3.0(1) Bani . 1.00
C(3) 0.1158(5) 0.4024(4) 0.1826(4) 2.7(1) Bani . 1.00
C(4) 0.2067(5) 0.4303(5) 0.2433(4) 3.2(1) Bani . 1.00
C(5) 0.3155(5) 0.2849(4) 0.1539(4) 2.7(1) Bani . 1.00
C(6) 0.4955(7) 0.2959(7) -0.0302(6) 6.7(2) Bani . 1.00
C(7) 0.4146(7) 0.2908(7) -0.0864(6) 6.6(2) Bani . 1.00
Cl 0.4143(1) 0.62858(9) 0.29180(9) 2.65(2) Bani . 1.00
O(1c) 0.3602(5) 0.6192(5) 0.2101(4) 5.5(1) Bani . 1.00
O(2c) 0.5240(4) 0.6031(5) 0.2795(5) 6.2(2) Bani . 1.00
O(3c) 0.4070(5) 0.7215(3) 0.3220(4) 5.5(1) Bani . 1.00
O(4c) 0.3674(6) 0.5663(4) 0.3541(4) 6.5(2) Bani . 1.00
H1(N1) 0.5097 0.3295 0.0976 5 Biso calc 1.00
H2(N1) 0.5160 0.4127 0.0354 5 Biso calc 1.00
H1(N2) 0.2672 0.3435 -0.0898 5 Biso calc 1.00
H1(N2) 0.2727 0.2534 -0.0375 5 Biso calc 1.00
H1(C2) 0.1666 0.5591 0.1045 5 Biso calc 1.00
H2(C2) 0.1037 0.5505 0.0165 5 Biso calc 1.00
H1(C3) 0.0969 0.3415 0.1954 5 Biso calc 1.00
H2(C3) 0.0556 0.4405 0.1934 5 Biso calc 1.00
H1(C4) 0.2083 0.4945 0.2462 5 Biso calc 1.00
H2(C4) 0.1928 0.4063 0.3003 5 Biso calc 1.00
H1(C5) 0.3710 0.2408 0.1565 5 Biso calc 1.00
H2(C5) 0.2476 0.2564 0.1627 5 Biso calc 1.00
H1(C6) 0.5082 0.2367 -0.0079 5 Biso calc 1.00
H2(C6) 0.5571 0.3160 -0.0617 5 Biso calc 1.00
H1(C7) 0.4272 0.3334 -0.1321 5 Biso calc 1.00
H2(C7) 0.4137 0.2315 -0.1105 5 Biso calc 1.00
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
S(1) Co S(2) 91.31(6) 1_555 1_555 1_555 yes
S(1) Co O(1) 86.0(1) 1_555 1_555 1_555 yes
S(1) Co N(1) 173.7(2) 1_555 1_555 1_555 yes
S(1) Co N(2) 92.0(2) 1_555 1_555 1_555 yes
S(1) Co C(5) 94.0(2) 1_555 1_555 1_555 yes
S(2) Co O(1) 113.0(1) 1_555 1_555 1_555 yes
S(2) Co N(1) 93.6(2) 1_555 1_555 1_555 yes
S(2) Co N(2) 154.0(1) 1_555 1_555 1_555 yes
S(2) Co C(5) 50.1(2) 1_555 1_555 1_555 yes
O(1) Co N(1) 88.4(2) 1_555 1_555 1_555 yes
O(1) Co N(2) 93.0(2) 1_555 1_555 1_555 yes
O(1) Co C(5) 163.0(2) 1_555 1_555 1_555 yes
N(1) Co N(2) 85.3(2) 1_555 1_555 1_555 yes
N(1) Co C(5) 92.2(2) 1_555 1_555 1_555 yes
N(2) Co C(5) 103.9(2) 1_555 1_555 1_555 yes
Co S(1) C(2) 96.8(2) 1_555 1_555 1_555 yes
Co S(1) C(3) 104.4(2) 1_555 1_555 1_555 yes
C(2) S(1) C(3) 103.3(3) 1_555 1_555 1_555 yes
Co S(2) C(4) 105.3(2) 1_555 1_555 1_555 yes
Co S(2) C(5) 57.6(2) 1_555 1_555 1_555 yes
C(4) S(2) C(5) 106.1(3) 1_555 1_555 1_555 yes
Co O(1) C(1) 119.8(4) 1_555 1_555 1_555 yes
Co N(1) C(6) 108.3(4) 1_555 1_555 1_555 yes
Co N(2) C(7) 109.3(5) 1_555 1_555 1_555 yes
O(1) C(1) O(2) 123.7(5) 1_555 1_555 1_555 yes
O(1) C(1) C(2) 118.9(5) 1_555 1_555 1_555 yes
O(2) C(1) C(2) 117.4(5) 1_555 1_555 1_555 yes
S(1) C(2) C(1) 111.3(4) 1_555 1_555 1_555 yes
S(1) C(3) O(4) 113.2(4) 1_555 1_555 1_555 yes
S(2) C(4) C(3) 113.2(4) 1_555 1_555 1_555 yes
Co C(5) S(2) 72.3(2) 1_555 1_555 1_555 yes
N(1) C(6) C(7) 116.5(8) 1_555 1_555 1_555 yes
N(2) C(7) C(6) 115.2(7) 1_555 1_555 1_555 yes
O(1c) Cl O(2c) 108.2(4) 1_555 1_555 1_555 yes
O(1c) Cl O(3c) 109.8(4) 1_555 1_555 1_555 yes
O(1c) Cl O(4c) 108.7(4) 1_555 1_555 1_555 yes
O(2c) Cl O(3c) 110.6(4) 1_555 1_555 1_555 yes
O(2c) Cl O(4c) 107.6(4) 1_555 1_555 1_555 yes
O(3c) Cl O(4c) 111.9(4) 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
Co S(1) 2.219(1) 1_555 1_555 yes
Co S(2) 2.207(2) 1_555 1_555 yes
Co O(1) 1.997(4) 1_555 1_555 yes
Co N(1) 1.965(5) 1_555 1_555 yes
Co N(2) 1.979(5) 1_555 1_555 yes
Co C(5) 1.957(6) 1_555 1_555 yes
S(1) C(2) 1.791(6) 1_555 1_555 yes
S(1) C(3) 1.815(6) 1_555 1_555 yes
S(2) C(4) 1.824(7) 1_555 1_555 yes
S(2) C(5) 1.777(6) 1_555 1_555 yes
O(1) C(1) 1.259(7) 1_555 1_555 yes
O(2) C(1) 1.250(7) 1_555 1_555 yes
N(1) C(6) 1.48(1) 1_555 1_555 yes
N(2) C(7) 1.46(1) 1_555 1_555 yes
C(1) C(2) 1.514(9) 1_555 1_555 yes
C(3) C(4) 1.512(9) 1_555 1_555 yes
C(6) C(7) 1.32(1) 1_555 1_555 yes
Cl O(1c) 1.416(6) 1_555 1_555 yes
Cl O(2c) 1.424(6) 1_555 1_555 yes
Cl O(3c) 1.450(5) 1_555 1_555 yes
Cl O(4c) 1.442(6) 1_555 1_555 yes
