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_4110282
_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 H46 Fe N4 O, C4 H10 O2, K'
_chemical_formula_sum            'C46 H56 Fe K N4 O3'
_chemical_formula_weight         807.92
_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 18:48:28 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 107.379(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.7996(14)
_cell_length_b                   13.3966(6)
_cell_length_c                   21.7807(10)
_cell_measurement_reflns_used    7367
_cell_measurement_temperature    168.2
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      2.4
_cell_volume                     8576.7(7)
_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 0.9954
_diffrn_measured_fraction_theta_max 0.9954
_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  0.031
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49406
_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    0.492
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       bar
_exptl_crystal_F_000             3432.00
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.720
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     991
_refine_ls_number_reflns         11168
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.0008
_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         0.0615
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                11168
_reflns_number_total             17508
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja076842gsi20070910_011310.cif
_cod_data_source_block           '[K(DME)][tpaMesFe(OH)]'
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C46 H56 Fe K N4 O3 '
_cod_database_code               4110282