Isolation of a metal-to-ligand charge-transfer (MLCT) state of a tris 1,4-diimine complex of iron in the solid state: X-ray crystal structure and EPR
Shee, Nirmal K.; Drew, Michael G. B.; Datta, Dipankar; New J. Chem. 41 (2017) 452–; doi:10.1039/C6NJ02874H

data_7055914
_publ_section_title
;
 Isolation of a metal-to-ligand charge-transfer (MLCT) state of a tris
 1,4-diimine complex of iron in the solid state: X-ray crystal structure
 and EPR
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              452
_journal_paper_doi               10.1039/C6NJ02874H
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C78 H57 Cl4 Fe2 N15 O22'
_chemical_formula_weight         1809.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-13 deposited with the CCDC.
2016-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.789(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.8882(11)
_cell_length_b                   9.1632(4)
_cell_length_c                   33.9677(12)
_cell_measurement_reflns_used    25646
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.37
_cell_volume                     7583.1(6)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_sigmaI/netI    0.2247
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            25646
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         10951
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.2166
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
_refine_ls_weighting_details
  w=1/[\s^2^(Fo^2^)+(0.0992P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.2000
_reflns_number_gt                3492
_reflns_number_total             10951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj02874h2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7055914.cif.'
_cod_original_cell_volume        7583.1(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7055914