N2O Activation and Oxidation Reactivity from a Non-Heme Iron Pyrrole Platform
W. Hill Harman; Christopher J. Chang; Journal of the American Chemical Society 129 (2007) 15128–15129; doi:10.1021/ja076842g

data_4110281
_publ_contact_author_email       chrischang@berkeley.edu
_publ_contact_author_name        ' Christopher J. Chang'
_publ_section_title
;
 N2O Activation and Oxidation Reactivity from a Non-Heme Iron Pyrrole
 Platform
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15128
_journal_page_last               15129
_journal_paper_doi               10.1021/ja076842g
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C42 H45 Fe N4, C16 H40 K O8'
_chemical_formula_sum            'C58 H85 Fe K N4 O8'
_chemical_formula_weight         1061.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Tue Sep  4 16:14:10 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 95.855(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.625(5)
_cell_length_b                   13.840(4)
_cell_length_c                   24.177(6)
_cell_measurement_reflns_used    5414
_cell_measurement_temperature    141.2
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      3.4
_cell_volume                     5867(3)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.054'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9841
_diffrn_measured_fraction_theta_max 0.9841
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26424
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       block
_exptl_crystal_F_000             2280.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.665
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     649
_refine_ls_number_reflns         6287
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.0627
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0534
_refine_ls_wR_factor_ref         0.0472
_reflns_number_gt                6287
_reflns_number_total             9907
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja076842gsi20070910_011239.cif
_cod_data_source_block           '[K(DME)4][tpa(Mes)Fe]'
_cod_original_cell_volume        5867(2)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C58 H85 Fe K N4 O8 '
_cod_database_code               4110281