Molecular Spin Crossover in Slow Motion: Light-Induced Spin-State Transitions in Trigonal Prismatic Iron(II) Complexes.
Stock, Philipp; Deck, Eva; Hohnstein, Silvia; Korzekwa, Jana; Meyer, Karsten; Heinemann, Frank W.; Breher, Frank; Hörner, Gerald; Inorganic chemistry 55 (2016) 5254–5265; doi:10.1021/acs.inorgchem.6b00238

data_4347499
_publ_section_title
;
 Molecular Spin Crossover in Slow Motion: Light-Induced Spin-State
 Transitions in Trigonal Prismatic Iron(II) Complexes.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5254
_journal_page_last               5265
_journal_paper_doi               10.1021/acs.inorgchem.6b00238
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C18 H27 Fe N12 P S, 2(B F4)'
_chemical_formula_sum            'C18 H27 B2 F8 Fe N12 P S'
_chemical_formula_weight         704.01
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.0780(14)
_cell_length_b                   10.0780(14)
_cell_length_c                   16.090(3)
_cell_measurement_reflns_used    15949
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.990
_cell_measurement_theta_min      2.334
_cell_volume                     1415.3(4)
_computing_cell_refinement       'Stoe X-Area 1.66'
_computing_data_collection       'Stoe X-Area 1.66'
_computing_data_reduction        'Stoe X-Area 1.66'
_computing_molecular_graphics    'Ortep 32'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15949
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.990
_diffrn_reflns_theta_min         2.334
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shaped crystal'
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 846 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         1871
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0822P)^2^+0.8634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                1837
_reflns_number_total             1871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00238_si_002.cif
_cod_data_source_block           compound_2OTf2
_cod_original_cell_volume        1415.3(5)
_cod_database_code               4347499
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.929
_shelx_res_checksum              64808
_shelx_hkl_checksum              42203