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_4114836
_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            'C44 H60 Ir4 N8'
_chemical_formula_weight         1469.89
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      121
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_audit_creation_date             'Mon Oct 29 180535 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            2
_cell_length_a                   11.967(2)
_cell_length_b                   11.9674
_cell_length_c                   15.248(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.8
_cell_volume                     2183.7(8)
_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_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5267
_diffrn_standards_decay_%        0.14
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.224
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         3.07
_refine_diff_density_min         -2.33
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_coef       38.98700
_refine_ls_extinction_method
;
    Zachariasen(1967) type 2 gaussian isotropic
;
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1268
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.0120
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0320
_reflns_number_gt                1268
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja017436e_3.cif
_cod_data_source_block           '[Cp*Ir(NCN)]4'
_cod_depositor_comments
;
Luca 25/2/2014
Corrected the occupancies
;
_cod_original_cell_volume        2183.7(6)
_cod_original_formula_sum        'C44 H60 Ir4 N8 '
_cod_database_code               4114836