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_4110280
_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         'C33 H26 Fe N4 O, C16 H36 Na O6'
_chemical_formula_sum            'C49 H62 Fe N4 Na O7'
_chemical_formula_weight         897.89
_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             'Fri Sep  7 17:54:36 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 100.615(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.994(2)
_cell_length_b                   16.762(3)
_cell_length_c                   23.800(5)
_cell_measurement_reflns_used    2022
_cell_measurement_temperature    160.2
_cell_measurement_theta_max      18.4
_cell_measurement_theta_min      2.4
_cell_volume                     4703.0(15)
_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 0.9982
_diffrn_measured_fraction_theta_max 0.9982
_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  0.039
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20978
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       needle
_exptl_crystal_F_000             1908.00
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     564
_refine_ls_number_reflns         3832
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.0037
_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         0.0799
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                3832
_reflns_number_total             6750
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja076842gsi20070910_011224.cif
_cod_data_source_block           Na[tpaPh2PhOFe]*2DME_2THF
_cod_original_cell_volume        4702(1)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C49 H62 Fe N4 Na O7 '
_cod_database_code               4110280