N~2~O 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_4110279
_publ_contact_author_email       ' chrischang@berkeley.edu'
_publ_contact_author_name        ' Christopher J. Chang'
_publ_section_title
;
 N~2~O 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         'C24 H48 Na O6, C33 H27 Fe N4, C4 H8 O'
_chemical_formula_sum            'C61 H83 Fe N4 Na O7'
_chemical_formula_weight         1063.17
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_creation_date             'Fri Sep  7 16:08:31 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.596(1)
_cell_length_b                   13.596(1)
_cell_length_c                   55.303(5)
_cell_measurement_reflns_used    5247
_cell_measurement_temperature    168.2
_cell_measurement_theta_max      23.9
_cell_measurement_theta_min      2.2
_cell_volume                     8853.2(12)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.631'
_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 1.9272
_diffrn_measured_fraction_theta_max 1.9272
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            17024
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       prism
_exptl_crystal_F_000             3420.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details Flack
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3055
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.0147
_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         0.0536
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                3055
_reflns_number_total             3918
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja076842gsi20070910_011208.cif
_cod_data_source_block           '[Na(THF)6][tpaPhFe]*THF'
_cod_original_cell_volume        8853(1)
_cod_original_sg_symbol_H-M      'R 3 c '
_cod_original_formula_sum        'C61 H83 Fe N4 Na O7 '
_cod_database_code               4110279