Syntheses and Skeletal Transformations of NCNH- and NCN-Bridged Tetrairidium(III) Cages
Yoshiaki Tanabe; Shigeki Kuwata; Youichi Ishii; Journal of the American Chemical Society 124 (2002) 6528–6529; doi:10.1021/ja017436e

data_4114834
_publ_contact_author_address
;
    Department of Chemistry and Biotechnology
    Graduate School of Engineering, The University of Tokyo
    Honogo 7-3-1, Bunkyo-ku, Tokyo 113-8656 Japan
;
_publ_contact_author_email       'ishii@chembio.t.u-tokyo.ac.jp '
_publ_contact_author_fax         +81-03-5841-7265
_publ_contact_author_name        'Prof. Youichi Ishii'
_publ_contact_author_phone       +81-03-5841-7264
_publ_section_title
;
 Syntheses and Skeletal Transformations of NCNH- and NCN-Bridged
 Tetrairidium(III) Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6528
_journal_page_last               6529
_journal_paper_doi               10.1021/ja017436e
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C51 H72 I4 Ir4 N8'
_chemical_formula_weight         2073.68
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Mon Oct 22 132957 2001'
_audit_creation_method           'by teXsan'
_audit_update_record             'Wed Oct 31 180000 2001'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.654(9)
_cell_length_b                   13.776(8)
_cell_length_c                   32.91(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      12.2
_cell_volume                     6190(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7805
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.47
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.631
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.225
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.25
_refine_diff_density_min         -1.11
_refine_ls_abs_structure_Flack   0.06(1)
_refine_ls_extinction_coef       0.00007(3)
_refine_ls_extinction_method
;
    Zachariasen(1967) type 2 gaussian isotropic
;
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3791
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                3791
_reflns_number_total             7805
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja017436e_1.cif
_cod_data_source_block           '[Cp*IrI(NCNH)]4'
_cod_original_cell_volume        6189(5)
_cod_original_formula_sum        'C51 H72 I4 Ir4 N8 '
_cod_database_code               4114834