Spectroscopic and Computational Studies of Spin States of Iron(IV) Nitrido and Imido Complexes.
Bucinsky, Lukas; Breza, Martin; Lee, Wei-Tsung; Hickey, Anne K.; Dickie, Diane A.; Nieto, Ismael; DeGayner, Jordan A.; Harris, T. David; Meyer, Karsten; Krzystek, J.; Ozarowski, Andrew; Nehrkorn, Joscha; Schnegg, Alexander; Holldack, Karsten; Herber, Rolfe H.; Telser, Joshua; Smith, Jeremy M.; Inorganic chemistry 56 (2017) 4752–4769; doi:10.1021/acs.inorgchem.7b00512

data_4345787
_publ_section_title
;
 Spectroscopic and Computational Studies of Spin States of Iron(IV)
 Nitrido and Imido Complexes.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4752
_journal_page_last               4769
_journal_paper_doi               10.1021/acs.inorgchem.7b00512
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C42 H44 B Fe N7'
_chemical_formula_weight         713.50
_chemical_name_common            WTL-44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 110.518(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9744(6)
_cell_length_b                   16.6813(6)
_cell_length_c                   16.9109(8)
_cell_measurement_reflns_used    3234
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      3.11
_cell_volume                     3692.0(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32777
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         3.34
_diffrn_source                   'fine-focus sealed-tube'
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.3658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                4944
_reflns_number_total             7562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00512_si_003.cif
_cod_data_source_block           jsNMSUwtl44
_cod_database_code               4345787
_shelx_res_checksum              76981
_shelx_hkl_checksum              31332