Late First-Row Transition Metal Complexes of a Tetradentate Pyridinophane Ligand: Electronic Properties and Reactivity Implications
Julia R. Khusnutdinova; Jia Luo; Nigam P. Rath; Liviu M. Mirica; Inorganic Chemistry 52 (2013) 3920–3932; doi:10.1021/ic400260z

data_4334390
_publ_section_title
;
 Late First-Row Transition Metal Complexes of a Tetradentate Pyridinophane
 Ligand: Electronic Properties and Reactivity Implications
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3920
_journal_page_last               3932
_journal_paper_doi               10.1021/ic400260z
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'6(C24 H38 Fe N4 O2), 0.33(C12 H18 N6), 2(C H4 O), 6(C F3 O3 S)'
_chemical_formula_sum            'C156 H242 F18 Fe6 N26 O32 S6'
_chemical_formula_weight         3863.20
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
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_cell_length_b                   22.5337(7)
_cell_length_c                   30.5300(11)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.19
_cell_volume                     13425.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0506
_diffrn_reflns_av_unetI/netI     0.0229
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_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_h_min       -29
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_diffrn_reflns_limit_k_min       -29
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_diffrn_reflns_limit_l_min       -39
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         1.694
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_correction_T_min  0.8890
_exptl_absorpt_correction_type   multi-scan
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+63.2374P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic400260z_si_002_01.cif
_cod_data_source_block           l19511
_cod_original_cell_volume        13425.2(10)
_cod_database_code               4334390
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.934
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_shelx_res_checksum              17546