#------------------------------------------------------------------------------
#$Date: 2017-07-07 10:54:12 +0300 (Fri, 07 Jul 2017) $
#$Revision: 198535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/59/2005933.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005933
loop_
_publ_author_name
'Beddoes, R. L.'
'Dinsmore, A.'
'Helliwell, M.'
'Garner, C. D.'
'Joule, J. A.'
_publ_contact_author
;
        John A. Joule
        Chemistry Department
        The University of Manchester
        Manchester M13 9PL
        UK
;
_publ_section_title
;
 A Pteridin-6-yl Alkene-1,2-dithiolate Complex of Cobalt
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              213
_journal_page_last               215
_journal_paper_doi               10.1107/S0108270196013571
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Co (C5 H5) (C12 H12 N6 O S2)] , H2 O'
_chemical_formula_moiety         'C17 H17 Co N6 O S2,H2 O'
_chemical_formula_sum            'C17 H19 Co N6 O2 S2'
_chemical_formula_weight         462.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 123.45(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.334(6)
_cell_length_b                   6.985(2)
_cell_length_c                   17.100(6)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      7.8
_cell_volume                     2126.1(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02865
_diffrn_reflns_av_sigmaI/netI    0.100
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2126
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        -1.55
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tabular
_exptl_crystal_F_000             952.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.702
_refine_ls_goodness_of_fit_obs   3.332
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_obs          0.0657
_refine_ls_shift/esd_max         0.0360
_refine_ls_shift/esd_mean        0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00002|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0826
_refine_ls_wR_factor_obs         0.0787
_reflns_number_observed          1295
_reflns_number_total             2064
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ha1172.cif
_cod_data_source_block           S535
_cod_depositor_comments
;
 Changing the space group from '-P 2y' to '-C 2y' after consulting
 the original publication. All related space group information was
 changed accordingly.

 Antanas Vaitkus,
 2017-07-07

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|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) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2126.0(10)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C17 H19 Co N6 O2 S2 '
_cod_database_code               2005933
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_occupancy
_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_refinement_flags
Co1 0.500 -0.1997(1) 0.0000 0.1836(1) 0.0532(6) Uani d ST
S1 0.500 -0.1468(2) 0.0000 0.1099(2) 0.068(1) Uani d ST
S2 0.500 -0.0951(2) 0.0000 0.3140(2) 0.052(1) Uani d ST
O1 0.500 0.2042(5) 0.0000 0.2845(6) 0.069(4) Uani d ST
O2 0.500 0.0331(7) 0.115(3) 0.043(2) 0.22(1) Uani d .
N1 0.500 0.2754(6) 0.0000 0.5594(7) 0.051(4) Uani d ST
N2 0.500 0.2980(6) 0.0000 0.4386(7) 0.052(4) Uani d ST
N3 0.500 0.0986(5) 0.0000 0.3299(7) 0.042(3) Uani d ST
N4 0.500 0.1547(6) 0.0000 0.5218(7) 0.059(4) Uani d ST
N5 0.500 0.3962(6) 0.0000 0.5921(8) 0.054(4) Uani d ST
N6 0.500 0.4944(7) 0.0000 0.7470(9) 0.073(5) Uani d ST
C1 0.500 -0.0534(7) 0.0000 0.1940(9) 0.059(5) Uani d ST
C2 0.500 -0.0294(7) 0.0000 0.2852(9) 0.046(4) Uani d ST
C3 0.500 0.0537(7) 0.0000 0.3588(8) 0.046(4) Uani d ST
C4 0.500 0.0813(7) 0.0000 0.4554(9) 0.055(5) Uani d ST
C5 0.500 0.2006(7) 0.0000 0.4917(9) 0.046(4) Uani d ST
C6 0.500 0.3203(7) 0.0000 0.5304(9) 0.046(4) Uani d ST
C7 0.500 0.2236(8) 0.0000 0.3665(9) 0.050(4) Uani d ST
C8 0.500 0.1705(7) 0.0000 0.3964(9) 0.045(4) Uani d ST
C9 0.500 0.3544(8) 0.0000 0.4127(10) 0.080(6) Uani d ST
C10 0.500 0.4219(8) 0.0000 0.681(1) 0.061(5) Uani d ST
C11 0.500 0.5193(9) 0.0000 0.845(1) 0.110(7) Uani d ST
C12 0.500 0.5509(8) 0.0000 0.723(1) 0.092(6) Uani d ST
C13 0.500 -0.270(1) 0.0000 0.230(1) 0.13(1) Uani d ST
C14 1.000 -0.2827(7) -0.155(2) 0.1742(9) 0.113(6) Uani d .
C15 1.000 -0.3027(5) -0.099(2) 0.0860(7) 0.084(4) Uani d .
H1 0.500 -0.0180 0.0000 0.1769 0.071 Uiso d S
H2a 0.500 0.0447 0.0000 0.0266 0.263 Uiso d S
H2b 0.500 0.0521 0.1267 0.1051 0.263 Uiso d .
H4 0.500 0.0464 0.0000 0.4734 0.066 Uiso d S
H9a 1.000 0.3472 -0.1099 0.3758 0.097 Uiso c .
H9b 0.500 0.4036 0.0000 0.4680 0.097 Uiso d S
H10 0.500 0.3871 0.0000 0.6994 0.073 Uiso d S
H11a 0.500 0.5726 0.0000 0.8836 0.132 Uiso d S
H11b 1.000 0.5007 -0.1110 0.8580 0.132 Uiso c .
H12a 0.500 0.6000 0.0000 0.7785 0.111 Uiso d S
H12b 1.000 0.5442 -0.1099 0.6861 0.111 Uiso c .
H13 0.500 -0.2560 0.0000 0.2932 0.155 Uiso d S
H14 1.000 -0.2783 -0.2848 0.1933 0.136 Uiso c .
H15 1.000 -0.3142 -0.1796 0.0351 0.101 Uiso c .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Co 0.349 0.972
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0.125 0.123
;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
-4 0 -4
9 -1 -6
-4 -2 -4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Co1 S2 . . 91.7(2) yes
S1 Co1 C13 . . 168.9(5) no
S1 Co1 C14 . . 133.9(5) no
S1 Co1 C15 . . 101.8(3) no
S2 Co1 C13 . . 99.4(5) no
S2 Co1 C14 . . 117.2(4) no
S2 Co1 C15 . . 155.6(3) no
Co1 S1 C1 . . 105.0(5) no
Co1 S2 C2 . . 104.5(4) no
H2a O2 H2b . . 114.4 no
C5 N1 C6 . . 116.0(10) no
C6 N2 C7 . . 122.0(10) no
C6 N2 C9 . . 120.0(10) no
C7 N2 C9 . . 117.0(10) no
C3 N3 C8 . . 115.0(10) no
C4 N4 C5 . . 115.0(10) no
C6 N5 C10 . . 117.0(10) no
C10 N6 C11 . . 119.0(10) no
C10 N6 C12 . . 120.0(10) no
C11 N6 C12 . . 119.0(10) no
S1 C1 C2 . . 119.0(10) no
S1 C1 H1 . . 120.0 no
C2 C1 H1 . . 120.0 no
S2 C2 C1 . . 118.0(10) no
S2 C2 C3 . . 122.0(9) no
C1 C2 C3 . . 119.0(10) no
N3 C3 C2 . . 117.0(10) no
N3 C3 C4 . . 121.0(10) no
C2 C3 C4 . . 121.0(10) no
N4 C4 C3 . . 122.0(10) no
N4 C4 H4 . . 119.0 no
C3 C4 H4 . . 118.9 no
N1 C5 N4 . . 115.0(10) no
N1 C5 C8 . . 124.0(10) no
N4 C5 C8 . . 119.0(10) no
N1 C6 N2 . . 125.0(10) no
N1 C6 N5 . . 121.0(10) no
N2 C6 N5 . . 113.0(10) no
O1 C7 N2 . . 121.0(10) no
O1 C7 C8 . . 123.0(10) no
N2 C7 C8 . . 114.0(10) no
N3 C8 C5 . . 125.0(10) no
N3 C8 C7 . . 116.0(10) no
C5 C8 C7 . . 117.0(10) no
N2 C9 H9a . . 109.5 no
N2 C9 H9a . 2 109.5 no
N2 C9 H9b . . 109.5 no
H9a C9 H9a . 2 107.8 no
H9a C9 H9b . . 110.2 no
H9a C9 H9b 2 . 110.2 no
N5 C10 N6 . . 122.0(10) no
N5 C10 H10 . . 118.8 no
N6 C10 H10 . . 118.7 no
N6 C11 H11a . . 109.5 no
N6 C11 H11b . . 109.4 no
N6 C11 H11b . 2 109.4 no
H11a C11 H11b . . 109.5 no
H11a C11 H11b . 2 109.5 no
H11b C11 H11b . 2 109.5 no
N6 C12 H12a . . 109.5 no
N6 C12 H12b . . 109.7 no
N6 C12 H12b . 2 109.7 no
H12a C12 H12b . . 110.1 no
H12a C12 H12b . 2 110.1 no
H12b C12 H12b . 2 107.8 no
Co1 C13 H13 . . 126.8 no
C14 C13 C14 . 2 104.0(10) no
C14 C13 H13 . . 127.8 no
C14 C13 H13 2 . 127.8 no
C13 C14 C15 . . 111.0(10) no
C13 C14 H14 . . 124.8 no
C15 C14 H14 . . 124.0 no
C14 C15 C15 . 2 106.6(9) no
C14 C15 H15 . . 126.9 no
C15 C15 H15 2 . 126.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . S1 . 2.103(4) yes
Co1 . S2 . 2.114(4) yes
Co1 . C13 . 2.06(2) yes
Co1 . C14 . 2.01(1) yes
Co1 . C15 . 2.012(9) yes
S1 . C1 . 1.70(1) yes
S2 . C2 . 1.72(1) yes
O1 . C7 . 1.22(1) yes
O2 . H2a . 0.93 no
O2 . H2b . 0.90 no
N1 . C5 . 1.36(1) yes
N1 . C6 . 1.30(1) yes
N2 . C6 . 1.37(1) yes
N2 . C7 . 1.37(1) yes
N2 . C9 . 1.50(2) yes
N3 . C3 . 1.30(1) yes
N3 . C8 . 1.31(1) yes
N4 . C4 . 1.34(1) yes
N4 . C5 . 1.33(1) yes
N5 . C6 . 1.36(1) yes
N5 . C10 . 1.30(2) yes
N6 . C10 . 1.32(2) yes
N6 . C11 . 1.45(2) yes
N6 . C12 . 1.48(2) yes
C1 . C2 . 1.35(2) yes
C1 . H1 . 0.95 no
C2 . C3 . 1.51(2) yes
C3 . C4 . 1.41(2) yes
C4 . H4 . 0.95 no
C5 . C8 . 1.38(2) yes
C7 . C8 . 1.48(2) yes
C9 . H9a . 0.95 no
C9 . H9b . 0.95 no
C10 . H10 . 0.95 no
C11 . H11a . 0.95 no
C11 . H11b . 0.95 no
C12 . H12a . 0.95 no
C12 . H12b . 0.95 no
C13 . C14 . 1.37(2) yes
C13 . H13 . 0.95 no
C14 . C15 . 1.38(1) yes
C14 . H14 . 0.95 no
C15 . H15 . 0.95 no
