Spin Crossover in Dinuclear N4S2 Iron(II) Thioether-Triazole Complexes: Access to [HS-HS], [HS-LS], and [LS-LS] States.
Hogue, Ross W.; Feltham, Humphrey L. C.; Miller, Reece G.; Brooker, Sally; Inorganic chemistry 55 (2016) 4152–4165; doi:10.1021/acs.inorgchem.5b02851

data_4347179
_publ_section_title
;
 Spin Crossover in Dinuclear N4S2 Iron(II) Thioether-Triazole Complexes:
 Access to [HS-HS], [HS-LS], and [LS-LS] States.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4152
_journal_page_last               4165
_journal_paper_doi               10.1021/acs.inorgchem.5b02851
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C44 H42 Fe2 N10 S4'
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_space_group_crystal_system      monoclinic
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_cell_angle_gamma                90
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_cell_length_c                   14.3082(2)
_cell_measurement_reflns_used    48712
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6520
_cell_measurement_theta_min      3.6180
_cell_volume                     5917.55(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            78405
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.670
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_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.79744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.170
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.302
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+16.7787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6982
_reflns_number_total             7974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02851_si_001.cif
_cod_data_source_block           RWH369_2_squeeze
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5917.52(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347179
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.943
_shelx_res_checksum              18944
_shelx_hkl_checksum              4099