Assessing the Impact of Electronic and Steric Tuning of the Ligand in the Spin State and Catalytic Oxidation Ability of the FeII(Pytacn) Family of Complexes
Irene Prat; Anna Company; Teresa Corona; Teodor Parella; Xavi Ribas; Miquel Costas; Inorganic Chemistry 52 (2013) 9229–9244; doi:10.1021/ic4004033

data_4335708
_publ_section_title
;
 Assessing the Impact of Electronic and Steric Tuning of the Ligand in the
 Spin State and Catalytic Oxidation Ability of the FeII(Pytacn) Family of
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9229
_journal_page_last               9244
_journal_paper_doi               10.1021/ic4004033
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C21 H35 F12 Fe N7 Sb2'
_chemical_formula_weight         912.91
_chemical_name_systematic
;
 ?
;
_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'
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_cell_angle_beta                 100.276(2)
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_cell_formula_units_Z            4
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_cell_measurement_temperature    300(2)
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_cell_measurement_theta_min      2.35
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_computing_cell_refinement       'Bruker SMART'
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0842
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         28.271
_diffrn_reflns_theta_min         2.257
_exptl_absorpt_coefficient_mu    2.110
_exptl_absorpt_correction_T_max  1.0
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            colorless
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_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1087
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_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^)+(0.0642P)^2^+2.3777P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic4004033_si_002_10.cif
_cod_data_source_block           '[Fe(Me,Hpytacn)(CH3CN)2](SbF6)2_300K'
_cod_original_cell_volume        3365.1(8)
_cod_database_code               4335708
_shelxl_version_number           2013-3
_shelx_res_checksum              89554