#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:10:57 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229275 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/77/7047737.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_7047737
loop_
_publ_author_name
'Xia, Bin'
'Zhou, Yu'
'Wang, Qing-Lun'
'Xu, Xiu-Fang'
'Tong, Yu-Zhang'
'Bu, Xian-He'
'Li, Jian-Rong'
_publ_section_title
;
 Photoinduced electron transfer and remarkable enhancement of magnetic
 susceptibility in bridging pyrazine complexes.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15888
_journal_page_last               15896
_journal_paper_doi               10.1039/c8dt03422b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C8 H16 Cl2 Co N2 O2 S2'
_chemical_formula_weight         366.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-21 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                87.82(4)
_cell_angle_beta                 85.27(4)
_cell_angle_gamma                63.03(2)
_cell_formula_units_Z            1
_cell_length_a                   6.771(3)
_cell_length_b                   6.810(4)
_cell_length_c                   8.783(6)
_cell_measurement_reflns_used    1158
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     359.7(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4389
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         3.356
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       Prism
_exptl_crystal_F_000             187
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.912
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0398P)²+4.2866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1460
_reflns_number_total             1598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03422b2.cif
_cod_data_source_block           Co-DMSO-Pz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7047735--7047737.cif.
;
_cod_database_code               7047737
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_special_details   sadabs
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.0000 1.0000 0.0000 0.0117(3) Uani 1 2 d S . P
Cl1 Cl 0.1580(2) 1.1305(2) -0.21970(17) 0.0161(3) Uani 1 1 d . . .
S1 S 0.1000(2) 1.1611(2) 0.31376(18) 0.0159(4) Uani 1 1 d . . .
O1 O 0.1386(7) 1.1399(7) 0.1409(5) 0.0143(9) Uani 1 1 d . . .
N1 N 0.3024(8) 0.6977(8) -0.0020(5) 0.0108(9) Uani 1 1 d . . .
C2 C 0.4990(10) 0.6932(9) 0.0195(7) 0.0141(11) Uani 1 1 d . . .
H2 H 0.5040 0.8257 0.0327 0.017 Uiso 1 1 calc R U .
C1 C 0.3063(10) 0.5012(9) -0.0225(7) 0.0142(11) Uani 1 1 d . . .
H1 H 0.1748 0.4959 -0.0391 0.017 Uiso 1 1 calc R U .
C3 C 0.2382(12) 1.3185(11) 0.3611(8) 0.0215(13) Uani 1 1 d . . .
H3A H 0.3898 1.2478 0.3197 0.032 Uiso 1 1 calc R U .
H3B H 0.2343 1.3281 0.4702 0.032 Uiso 1 1 calc R U .
H3C H 0.1645 1.4639 0.3189 0.032 Uiso 1 1 calc R U .
C4 C 0.2898(11) 0.9030(10) 0.3883(8) 0.0233(14) Uani 1 1 d . . .
H4A H 0.2384 0.7952 0.3743 0.035 Uiso 1 1 calc R U .
H4B H 0.2997 0.9182 0.4953 0.035 Uiso 1 1 calc R U .
H4C H 0.4338 0.8567 0.3356 0.035 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O1 Co1 O1 180.0 . 2_575
O1 Co1 N1 89.28(18) . .
O1 Co1 N1 90.72(18) 2_575 .
O1 Co1 N1 90.72(18) . 2_575
O1 Co1 N1 89.28(18) 2_575 2_575
N1 Co1 N1 180.0 . 2_575
O1 Co1 Cl1 87.41(13) . .
O1 Co1 Cl1 92.59(13) 2_575 .
N1 Co1 Cl1 89.52(14) . .
N1 Co1 Cl1 90.48(14) 2_575 .
O1 Co1 Cl1 92.59(13) . 2_575
O1 Co1 Cl1 87.41(13) 2_575 2_575
N1 Co1 Cl1 90.48(14) . 2_575
N1 Co1 Cl1 89.52(14) 2_575 2_575
Cl1 Co1 Cl1 180.0 . 2_575
O1 S1 C4 106.0(3) . .
O1 S1 C3 103.8(3) . .
C4 S1 C3 97.8(3) . .
S1 O1 Co1 125.9(3) . .
C1 N1 C2 116.0(5) . .
C1 N1 Co1 122.0(4) . .
C2 N1 Co1 122.0(4) . .
N1 C2 C1 122.4(5) . 2_665
N1 C1 C2 121.5(5) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.101(4) .
Co1 O1 2.101(4) 2_575
Co1 N1 2.146(5) .
Co1 N1 2.146(5) 2_575
Co1 Cl1 2.4591(19) .
Co1 Cl1 2.4592(19) 2_575
S1 O1 1.520(5) .
S1 C4 1.781(7) .
S1 C3 1.790(7) .
N1 C1 1.345(7) .
N1 C2 1.346(7) .
C2 C1 1.383(8) 2_665
C1 C2 1.383(8) 2_665
