Photoinduced electron transfer and remarkable enhancement of magnetic susceptibility in bridging pyrazine complexes.
Xia, Bin; Zhou, Yu; Wang, Qing-Lun; Xu, Xiu-Fang; Tong, Yu-Zhang; Bu, Xian-He; Li, Jian-Rong; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15888–15896; doi:10.1039/c8dt03422b

data_7047737
_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 \w-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
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_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
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_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/[\s^2^(Fo^2^)+(0.0398P)^2^+4.2866P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_exptl_absorpt_special_details   sadabs
_shelx_res_checksum              1798