Spin-crossover between high-spin (S = 5/2) and low-spin (S = 1/2) states in six-coordinate iron(iii) porphyrin complexes having two pyridine-N oxide derivatives.
Ide, Yuki; Murai, Nami; Ishimae, Hiroki; Suzuki, Masaaki; Mori, Shigeki; Takahashi, Masashi; Nakamura, Mikio; Yoshino, Katsumi; Ikeue, Takahisa; Dalton transactions (Cambridge, England : 2003) 46 (2016) 242–249; doi:10.1039/c6dt03859j

data_7041264
_publ_section_title
;
 Spin-crossover between high-spin (S = 5/2) and low-spin (S = 1/2) states
 in six-coordinate iron(iii) porphyrin complexes having two pyridine-N
 oxide derivatives.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              242
_journal_page_last               249
_journal_paper_doi               10.1039/c6dt03859j
_journal_volume                  46
_journal_year                    2016
_chemical_formula_moiety         'C68 H66 Fe N6 O2, B F4'
_chemical_formula_sum            'C68 H66 B F4 Fe N6 O2'
_chemical_formula_weight         1141.92
_chemical_name_systematic        FeTMP4MePYNO2BF4
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2014/7
_audit_update_record
;
2016-06-23 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   17.569(4)
_cell_measurement_reflns_used    6633
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.14
_cell_measurement_theta_min      2.29
_cell_volume                     5966(2)
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_computing_data_reduction        CrystalClear
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -33
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_number            50370
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'Varimax 50 kV 24 mA Rotating anode'
_exptl_absorpt_coefficient_mu    0.316
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_exptl_absorpt_correction_T_min  0.881
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_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.571
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7218
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.1067
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_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^)+(0.0581P)^2^+13.6537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                6683
_reflns_number_total             7218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03859j3.cif
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_cod_depositor_comments
'Adding full bibliography for 7041264--7041268.cif.'
_cod_database_code               7041264
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.984
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