Synthesis, Molecular Structure, and Vibrational Spectra of mer-Tris(carbonyl)iridium(III) Fluorosulfate, mer-Ir(CO)~3(SO~3F)~3
Changqing Wang; Andrew R. Lewis; Raymond J. Batchelor; Frederick W. B. Einstein; Helge Willner; Friedhelm Aubke; Inorganic Chemistry 35 (1996) 1279–1285; doi:10.1021/ic9506769

data_4323782
_publ_contact_author
; 
      Prof. F.W.B. Einstein
      Dept. of Chemistry, Simon Fraser University
      Burnaby, B.C. Canada V5A 1S6
;
_publ_contact_author_email       einstein@sfu.ca
_publ_contact_author_fax         '604 291 3765'
_publ_contact_author_phone       '604 291 4878'
_publ_section_title
;
 Synthesis, Molecular Structure, and Vibrational Spectra of
 mer-Tris(carbonyl)iridium(III) Fluorosulfate, mer-Ir(CO)~3(SO~3F)~3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1279
_journal_page_last               1285
_journal_paper_doi               10.1021/ic9506769
_journal_volume                  35
_journal_year                    1996
_chemical_formula_moiety         'Ir S3 F3 O12 C3 '
_chemical_formula_sum            'C3 F3 Ir O12 S3'
_chemical_formula_weight         573.42
_chemical_name_systematic
; 
mer-Tris(carbonyl)iridium(III)fluorosulfate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.24(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.476(1)
_cell_length_b                   12.868(2)
_cell_length_c                   12.588(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      19.00
_cell_volume                     1304.0(3)
_computing_cell_refinement       'ENRAF CAD4'
_computing_data_collection       'ENRAF CAD4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_diffrn_ambient_temperature      200
_diffrn_measurement_device       'Nonius CAD-4F diffractometer'
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2313
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.76
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   'empirical * sphere'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.921
_exptl_crystal_description       plate
_exptl_crystal_F_000             1063.76
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_exptl_crystal_size_rad          0.10
_refine_diff_density_max         1.6(2)
_refine_diff_density_min         -2.1(2)
_refine_ls_extinction_coef       1790(68)
_refine_ls_extinction_method     Larson
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2090
_refine_ls_R_factor_obs          0.022
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.024
_reflns_number_observed          2090
_reflns_number_total             2313
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic9506769.cif
_cod_data_source_block           IRCO
_cod_original_cell_volume        1304.0
_cod_original_formula_sum        'Ir S3 F3 O12 C3 '
_cod_database_code               4323782