Spin Crossover in Fe(II) Complexes with N4S2 Coordination.
Arroyave, Alejandra; Lennartson, Anders; Dragulescu-Andrasi, Alina; Pedersen, Kasper S.; Piligkos, Stergios; Stoian, Sebastian A.; Greer, Samuel M.; Pak, Chongin; Hietsoi, Oleksandr; Phan, Hoa; Hill, Stephen; McKenzie, Christine J.; Shatruk, Michael; Inorganic chemistry 55 (2016) 5904–5913; doi:10.1021/acs.inorgchem.6b00246

data_4347500
_publ_section_title
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 Spin Crossover in Fe(II) Complexes with N4S2 Coordination.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5904
_journal_page_last               5913
_journal_paper_doi               10.1021/acs.inorgchem.6b00246
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C16 H16 Fe N4 S4'
_chemical_formula_weight         448.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8034(11)
_cell_length_b                   9.9319(8)
_cell_length_c                   13.9680(11)
_cell_measurement_reflns_used    9416
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.53
_cell_volume                     1914.9(3)
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_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19824
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         2.526
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.220
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_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0485P)^2^+2.3304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2128
_reflns_number_total             2318
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block
;
;
_cod_database_code               4347500
_shelx_estimated_absorpt_t_min   0.774
_shelx_estimated_absorpt_t_max   0.897
_shelxl_version_number           2013-4
_shelx_res_checksum              69027
_shelx_hkl_checksum              73718