Azido(2,2'-bipyridine)(η^5^-pentamethylcyclopentadienyl)iridium(III) hexafluorophosphate
Suzuki, Takayoshi; Acta Crystallographica Section E 61 (2005) m488–m490; doi:10.1107/S1600536805003727

data_2205288
_publ_section_title
;
 Azido(2,2'-bipyridine)(\h^5^-pentamethylcyclopentadienyl)iridium(III)
 hexafluorophosphate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m488
_journal_page_last               m490
_journal_paper_doi               10.1107/S1600536805003727
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ir (C10 H15) (N3) (C10 H8 N2)] P F6'
_chemical_formula_moiety         'C20 H23 Ir N5 + , F6 P -'
_chemical_formula_sum            'C20 H23 F6 Ir N5 P'
_chemical_formula_weight         670.60
_chemical_name_systematic
;
Azido(2,2'-bipyridine)(\h^5^-pentamethylcyclopentadienyl)iridium(III)
hexafluorophosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                83.58(2)
_cell_angle_beta                 82.954(19)
_cell_angle_gamma                79.53(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1208(17)
_cell_length_b                   11.307(4)
_cell_length_c                   13.022(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      12.6
_cell_volume                     1162.0(6)
_computing_cell_refinement       'WinAFC Diffactometer Control Software'
_computing_data_collection
'WinAFC Diffactometer Control Software (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2000-2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7156
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        -18.26
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.879
_exptl_absorpt_correction_T_max  0.4725
_exptl_absorpt_correction_T_min  0.3211
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens <i>et al.</i>, 1965)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.068
_refine_diff_density_min         -4.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.099P)^2^+0.8347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                5489
_reflns_number_total             6752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6050.cif
_cod_data_source_block           I
_cod_original_cell_volume        1162.1(5)
_cod_database_code               2205288
_cod_database_fobs_code          2205288