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_4114835
_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            'C47.5 H64 Ir4 N8'
_chemical_formula_weight         1515.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Mon Oct 22 132546 2001'
_audit_creation_method           'by teXsan'
_audit_update_record             'Wed Oct 31 180000 2001'
_cell_angle_alpha                110.448(2)
_cell_angle_beta                 91.827(4)
_cell_angle_gamma                115.614(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8609(6)
_cell_length_b                   13.632(1)
_cell_length_c                   17.707(1)
_cell_measurement_reflns_used    15127
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     2361.6(3)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_measured_fraction_theta_full 0.9906
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22730
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    11.307
_exptl_absorpt_correction_T_max  1.443
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.54
_refine_diff_density_min         -1.92
_refine_ls_extinction_coef       0.00017(9)
_refine_ls_extinction_method
;
    'Zachariasen(1967) type 2 gaussian isotropic'
;
_refine_ls_goodness_of_fit_ref   1.798
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9169
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00031|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0385
_reflns_number_gt                9169
_reflns_number_total             10701
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja017436e_2.cif
_cod_data_source_block           '[Cp*Ir(NCN)3(IrCp*)3(NCN)]'
_cod_original_formula_sum        'C47.50 H64 Ir4 N8 '
_cod_database_code               4114835