#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001299.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_2001299
loop_
_publ_author_name
'Armstrong, E. M.'
'Austerberry, M. S.'
'Beddoes, R. L.'
'Helliwell, M.'
'Joule, J. A.'
'Garner, C. D.'
_publ_section_title
;Structure of
 (η⁵-cyclopentadienyl)[1-(2-quinoxalinyl)ethene-1,2-dithiolato]cobalt(III),
 [(η⁵-C₅H₅)Co{S₂C₂H(2-quinoxalinyl)}]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1764
_journal_page_last               1766
_journal_paper_doi               10.1107/S0108270193003452
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C15 H11 Co N2 S2'
_chemical_formula_weight         342.32
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'IntTabIV (Cromer & Waber, 1974)'
_cell_angle_alpha                90
_cell_angle_beta                 112.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.824(7)
_cell_length_b                   6.178(8)
_cell_length_c                   17.844(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    294
_cell_measurement_theta_max      10.1
_cell_measurement_theta_min      4.5
_cell_volume                     1410(2)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4651
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        -3.14
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.49
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   'empirical (\y scans)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       tabular
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.31
_refine_ls_goodness_of_fit_obs   1.33
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     225
_refine_ls_number_reflns         1806
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fₒ²/σ²(Fₒ²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          1806
_reflns_number_total             4485
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1042.cif
_cod_data_source_block           mu1042_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C15 H11 Co1 N2 S2'
_cod_database_code               2001299
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co(1) .98911(5) .16820(10) .87044(4)
S(1) 1.07210(10) .4535(2) .91790(10)
S(2) 1.12380(10) .0247(2) .86490(8)
N(5) 1.5071(3) .2516(8) .9421(3)
N(12) 1.3334(3) -.0172(7) .8622(2)
C(1) 1.1960(4) .4060(10) .9240(3)
C(2) 1.2212(3) .2148(8) .8998(3)
C(3) 1.3247(3) .1598(9) .9002(3)
C(4) 1.4135(4) .2940(10) .9400(3)
C(6) 1.5164(4) .0710(10) .9019(3)
C(7) 1.6147(4) .0130(10) .9010(4)
C(8) 1.6253(5) -.1710(10) .8639(5)
C(9) 1.5405(4) -.3070(10) .8247(4)
C(10) 1.4448(4) -.2540(10) .8248(4)
C(11) 1.4307(4) -.0657(9) .8631(3)
C(21) .8979(4) -.0640(10) .8919(4)
C(22) .8831(4) -.0650(10) .8112(4)
C(23) .8474(4) .1350(10) .7790(4)
C(24) .8383(5) .2640(10) .8399(7)
C(25) .8711(4) .1370(10) .9108(4)
H(1) 1.240(3) .518(7) .941(2)
H(4) 1.410(3) .406(7) .969(2)
H(7) 1.668(4) .090(10) .934(3)
H(8) 1.675(5) -.200(10) .863(4)
H(9) 1.565(3) -.443(6) .801(2)
H(10) 1.391(3) -.338(8) .797(3)
H(21) .923(4) -.180(10) .935(4)
H(22) .891(4) -.180(10) .785(3)
H(23) .841(4) .160(10) .726(3)
H(24) .823(5) .370(10) .832(4)
H(25) .872(4) .190(10) .963(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S(1) Co(1) S(2) 90.82(8) yes
S(2) C(2) C(3) 118.2(4) yes
N(12) C(3) C(2) 118.0(4) yes
C(2) C(3) C(4) 121.4(5) yes
N(5) C(6) C(7) 119.8(5) yes
C(7) C(6) C(11) 118.7(6) yes
C(7) C(8) C(9) 121.7(6) yes
C(9) C(10) C(11) 121.0(6) yes
N(12) C(11) C(10) 119.5(5) yes
C(22) C(21) C(25) 108.3(6) yes
Co(1) S(2) C(2) 106.4(2) yes
C(4) N(5) C(6) 116.1(5) yes
S(1) C(1) C(2) 120.3(4) yes
S(2) C(2) C(1) 117.0(4) yes
C(1) C(2) C(3) 124.7(5) yes
N(12) C(3) C(4) 120.6(4) yes
N(5) C(4) C(3) 123.6(5) yes
N(5) C(6) C(11) 121.5(5) yes
C(6) C(7) C(8) 120.0(6) yes
C(8) C(9) C(10) 119.0(6) yes
N(12) C(11) C(6) 121.0(5) yes
C(6) C(11) C(10) 119.5(5) yes
Co(1) S(1) C(1) 105.4(2) yes
C(21) C(22) C(23) 108.7(6) yes
C(3) N(12) C(11) 117.1(4) yes
C(22) C(23) C(24) 108.2(6) yes
S(1) Co(1) C(21) 142.8(2) no
S(1) Co(1) C(22) 167.7(2) no
S(1) Co(1) C(23) 128.6(3) no
S(1) Co(1) C(24) 102.3(2) no
S(1) Co(1) C(25) 109.1(2) no
S(2) Co(1) C(21) 109.6(2) no
S(2) Co(1) C(22) 98.8(2) no
S(2) Co(1) C(23) 121.5(2) no
S(2) Co(1) C(24) 161.5(3) no
S(2) Co(1) C(25) 145.6(3) no
C(21) Co(1) C(22) 39.4(2) no
C(21) Co(1) C(23) 66.6(2) no
C(21) Co(1) C(24) 67.0(3) no
C(21) Co(1) C(25) 39.5(3) no
C(22) Co(1) C(23) 39.4(3) no
C(22) Co(1) C(24) 66.6(3) no
C(22) Co(1) C(25) 66.4(3) no
C(23) Co(1) C(24) 40.1(3) no
C(23) Co(1) C(25) 67.3(2) no
C(24) Co(1) C(25) 40.6(3) no
S(1) C(1) H(1) 116(3) no
C(2) C(1) H(1) 124(3) no
N(5) C(4) C(3) 123.6(5) no
N(5) C(4) H(4) 115(3) no
C(3) C(4) H(4) 121(3) no
C(6) C(7) H(7) 114(4) no
C(8) C(7) H(7) 125(4) no
C(7) C(8) H(8) 120(6) no
C(9) C(8) H(8) 118(6) no
C(8) C(9) H(9) 110(2) no
C(10) C(9) H(9) 131(2) no
C(9) C(10) H(10) 118(3) no
C(11) C(10) H(10) 121(3) no
Co(1) C(21) C(22) 70.4(3) no
Co(1) C(21) C(25) 69.8(4) no
Co(1) C(21) H(21) 126(3) no
C(22) C(21) H(21) 131(4) no
C(25) C(21) H(21) 121(4) no
Co(1) C(22) C(21) 70.2(3) no
Co(1) C(22) C(23) 69.9(4) no
Co(1) C(22) H(22) 129(4) no
C(21) C(22) H(22) 124(4) no
C(23) C(22) H(22) 127(4) no
Co(1) C(23) C(22) 70.7(3) no
Co(1) C(23) C(24) 70.1(4) no
Co(1) C(23) H(23) 119(3) no
C(22) C(23) H(23) 118(4) no
C(24) C(23) H(23) 133(4) no
Co(1) C(24) C(23) 69.9(4) no
Co(1) C(24) C(25) 69.5(4) no
Co(1) C(24) H(24) 122(6) no
C(23) C(24) C(25) 106.9(6) no
C(23) C(24) H(24) 119(7) no
C(25) C(24) H(24) 134(7) no
Co(1) C(25) C(21) 70.7(3) no
Co(1) C(25) C(24) 69.9(4) no
Co(1) C(25) H(25) 126(3) no
C(21) C(25) C(24) 107.9(6) no
C(21) C(25) H(25) 128(4) no
C(24) C(25) H(25) 125(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co(1) S(1) 2.099(3) yes
Co(1) S(2) 2.098(2) yes
Co(1) C(21) 2.038(6) yes
Co(1) C(22) 2.040(6) yes
Co(1) C(23) 2.030(5) yes
Co(1) C(24) 2.033(6) yes
Co(1) C(25) 2.026(5) yes
S(1) C(1) 1.700(6) yes
S(2) C(2) 1.716(5) yes
N(5) C(4) 1.306(7) yes
N(5) C(6) 1.360(7) yes
N(12) C(3) 1.317(6) yes
N(12) C(11) 1.372(6) yes
C(1) C(2) 1.350(7) yes
C(1) H(1) 0.90(4) no
C(2) C(3) 1.468(6) yes
C(3) C(4) 1.428(7) yes
C(4) H(4) 0.88(4) no
C(6) C(7) 1.411(7) yes
C(6) C(11) 1.404(7) yes
C(7) C(8) 1.350(10) yes
C(7) H(7) 0.90(5) no
C(8) C(9) 1.395(9) yes
C(8) H(8) 0.72(6) no
C(9) C(10) 1.364(7) yes
C(9) H(9) 1.05(4) no
C(10) C(11) 1.399(7) yes
C(10) H(10) 0.89(4) no
C(21) C(22) 1.376(8) yes
C(21) C(25) 1.372(9) yes
C(21) H(21) 1.02(6) no
C(22) C(23) 1.371(9) yes
C(22) H(22) 0.89(5) no
C(23) C(24) 1.390(10) yes
C(23) H(23) 0.93(6) no
C(24) C(25) 1.410(10) yes
C(24) H(24) 0.69(6) no
C(25) H(25) 0.97(5) no
