Iron Complexes Capped with Dendrimer-Appended Triazacyclononanes as the Novel Spatially Encumbered Models of Non-Heme Iron Proteins
Masashi Enomoto; Takuzo Aida; Journal of the American Chemical Society 124 (2002) 6099–6108; doi:10.1021/ja012589n

data_4114820
_publ_contact_author_address
;
     Department of Chemistry and Biotechnology,
     Graduate School of Engineering, The University of Tokyo, 
     7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan.
;
_publ_contact_author_email       ' aida@macro.t.u-tokyo.ac.jp '
_publ_contact_author_fax         ' +81-3-5841-7310 '
_publ_contact_author_name        ' Takuzo Aida '
_publ_contact_author_phone       ' +81-3-5841-7251 '
_publ_section_title
;
 Iron Complexes Capped with Dendrimer-Appended Triazacyclononanes as the
 Novel Spatially Encumbered Models of Non-Heme Iron Proteins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6099
_journal_page_last               6108
_journal_paper_doi               10.1021/ja012589n
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C70 H96 Fe2 N6 O17, 2(F6 P)'
_chemical_formula_sum            'C70 H96 F12 Fe2 N6 O17 P2'
_chemical_formula_weight         1695.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Thu Feb 24 14:49:15 2000'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 104.178(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6570(6)
_cell_length_b                   22.0010(6)
_cell_length_c                   25.0090(9)
_cell_measurement_reflns_used    488
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      12.5
_cell_volume                     7819.0(5)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 0.010000
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'DIP 2000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16451
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.57
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_ref   2.235
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     983
_refine_ls_number_reflns         10293
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          1.4392
_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_ref         0.0595
_reflns_number_gt                10293
_reflns_number_total             16005
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja012589n.cif
_cod_data_source_block           AID
_cod_original_formula_sum        'C70 H96 F12 Fe2 N6 O17 P2 '
_cod_database_code               4114820