Controlling Near-Infrared Chromophore Electronic Properties through Metal-Ligand Orbital Alignment.
Mews, Nicole M.; Berkefeld, Andreas; Hörner, Gerald; Schubert, Hartmut; Journal of the American Chemical Society 139 (2017) 2808–2815; doi:10.1021/jacs.6b13085

data_4125825
_publ_section_title
;
 Controlling Near-Infrared Chromophore Electronic Properties through
 Metal-Ligand Orbital Alignment.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2808
_journal_page_last               2815
_journal_paper_doi               10.1021/jacs.6b13085
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C16 H14 F6 Fe1 N1 O6 S2'
_chemical_formula_sum            'C8 H7 F3 Fe0.5 N0.5 O3 S'
_chemical_formula_weight         275.13
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 108.1900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   13.6870(3)
_cell_length_c                   7.4015(2)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.51
_cell_volume                     1021.94(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_av_unetI/netI     0.0040
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            40255
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.019
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       prism
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.230
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_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0111P)^2^+1.1747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2313
_reflns_number_total             2348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b13085_si_003.cif
_cod_data_source_block           global
_cod_original_formula_sum        'C8 H7 F3 Fe0.50 N0.50 O3 S'
_cod_database_code               4125825
_shelx_estimated_absorpt_t_min   0.653
_shelx_estimated_absorpt_t_max   0.797
_shelxl_version_number           2014-3
_shelx_res_checksum              96863
_shelx_hkl_checksum              637