Upside Down! Crystallographic and Spectroscopic Characterization of an [Fe(IV)(Osyn)(TMC)](2+) Complex.
Prakash, Jai; Rohde, Gregory T.; Meier, Katlyn K.; Münck, Eckard; Que, Jr, Lawrence; Inorganic chemistry 54 (2015) 11055–11057; doi:10.1021/acs.inorgchem.5b02011

data_4344456
_publ_section_title
;
 Upside Down! Crystallographic and Spectroscopic Characterization of an
 [Fe(IV)(Osyn)(TMC)](2+) Complex.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11055
_journal_page_last               11057
_journal_paper_doi               10.1021/acs.inorgchem.5b02011
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'C15 H32 F3 Fe N4 O4 S, C F3 O3 S, 2(C H2 Cl2)'
_chemical_formula_sum            'C18 H36 Cl4 F6 Fe N4 O7 S2'
_chemical_formula_weight         796.28
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_beta                 108.575(4)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.99
_cell_measurement_theta_min      2.24
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_theta_min         2.073
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.745161
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_refine_ls_restrained_S_all      1.030
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_refine_ls_R_factor_gt           0.0644
_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^)+(0.0457P)^2^+7.0839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           15037b5
_cod_depositor_comments          'Adding full bibliography for 4344456.cif.'
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