A Pteridin-6-yl Alkene-1,2-dithiolate Complex of Cobalt
Beddoes, R. L.; Dinsmore, A.; Helliwell, M.; Garner, C. D.; Joule, J. A.; Acta Crystallographica Section C 53 (1997) 213–215; doi:10.1107/S0108270196013571

data_2005933
_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       \w-2\q
_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/[\s^2^(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