Mn(V)(O) versus Cr(V)(O) Porphyrinoid Complexes: Structural Characterization and Implications for Basicity Controlling H-Atom Abstraction.
Baglia, Regina A.; Prokop-Prigge, Katharine A; Neu, Heather M.; Siegler, Maxime A.; Goldberg, David P.; Journal of the American Chemical Society 137 (2015) 10874–10877; doi:10.1021/jacs.5b05142

data_4124355
_publ_section_title
;
 Mn(V)(O) versus Cr(V)(O) Porphyrinoid Complexes: Structural
 Characterization and Implications for Basicity Controlling H-Atom
 Abstraction.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10874
_journal_page_last               10877
_journal_paper_doi               10.1021/jacs.5b05142
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C96 H104 Cr N7 O, 1.94(C2 H3 N)'
_chemical_formula_sum            'C99.88 H109.82 Cr N8.94 O'
_chemical_formula_weight         1503.50
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_cell_angle_alpha                75.947(3)
_cell_angle_beta                 75.899(3)
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_cell_length_b                   16.7844(5)
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_cell_measurement_temperature    110(2)
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_cell_measurement_theta_min      4.72
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_laue_measured_fraction_full 0.977
_diffrn_reflns_laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
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_diffrn_reflns_number            49216
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.250
_diffrn_reflns_theta_min         3.076
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.803
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_description       plate
_exptl_crystal_F_000             1607.5
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
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_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1206
_refine_ls_number_reflns         21055
_refine_ls_number_restraints     675
_refine_ls_restrained_S_all      0.784
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0533P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11606
_reflns_number_total             21055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b05142_si_002.cif
_cod_data_source_block           CrV(O)(TBP8Cz)
_cod_database_code               4124355
_shelxl_version_number           2013-2
_shelx_res_checksum              1981
_shelx_hkl_checksum              65606
_shelx_fab_checksum              58026