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_4347182
_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            'C48 H62 B4 F16 Fe2 N14 S4'
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_cell_length_c                   16.296(2)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.985
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_diffrn_reflns_theta_max         62.619
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_exptl_absorpt_coefficient_mu    5.853
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.36327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 abspack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.160
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_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.121
_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^)+(0.1065P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3475
_reflns_number_total             4897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02851_si_001.cif
_cod_data_source_block           RWH430
_cod_original_cell_volume        3102.6(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347182
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              1027
_shelx_hkl_checksum              27768