Azido(η^5^-pentamethylcyclopentadienyl)[2-(pyridin-2-yl)phenyl]iridium(III)
Ariyoshi, Keita; Suzuki, Takayoshi; Acta Crystallographica Section E 69 (2013) m566–; doi:10.1107/S1600536813026159

data_2238642
_publ_section_title
;
 Azido(\h^5^-pentamethylcyclopentadienyl)[2-(pyridin-2-yl)phenyl]iridium(III)
;
_journal_coeditor_code           IS5306
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m566
_journal_paper_doi               10.1107/S1600536813026159
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ir (C10 H15) (C11 H8 N) (N3)]'
_chemical_formula_moiety         'C21 H23 Ir N4'
_chemical_formula_sum            'C21 H23 Ir N4'
_chemical_formula_weight         523.63
_chemical_name_systematic
;
Azido(\h^5^-pentamethylcyclopentadienyl)[2-(pyridin-2-yl)phenyl]iridium(III)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.477(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4821(18)
_cell_length_b                   7.3938(9)
_cell_length_c                   15.7137(18)
_cell_measurement_reflns_used    17777
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.04
_cell_volume                     1798.2(4)
_computing_cell_refinement       '<i>RAPID-AUTO</i> (Rigaku, 2006)'
_computing_data_collection       '<i>RAPID-AUTO</i> (Rigaku, 2006)'
_computing_data_reduction        '<i>RAPID-AUTO</i> (Rigaku, 2006)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 2012)'
_computing_publication_material  '<i>SHELXL2013</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL2013</i> (Sheldrick, 2008)'
_computing_structure_solution
'<i>DIRDIF99-PATTY</i> (Beurskens <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPIDII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27640
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.045
_exptl_absorpt_coefficient_mu    7.437
_exptl_absorpt_correction_T_max  0.225
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Rigaku, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_description       needle
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.614
_refine_diff_density_min         -0.654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0078P)^2^+2.0390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0424
_reflns_number_gt                4022
_reflns_number_total             4115
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5306.cif
_cod_data_source_block           I
_cod_database_code               2238642
_shelx_estimated_absorpt_t_min   0.214
_shelx_estimated_absorpt_t_max   0.318