Aqua[<i>N</i>-(1-naphthyl)acetamido-κ<i>N</i>]bis[2-(2-pyridyl)phenyl-κ^2^<i>N</i>,<i>C</i>^1^]iridium(III) ethylene glycol hemisolvate
Fu, Hao; Ding, Yuqiang; Chen, Guoqing; Acta Crystallographica Section E 64 (2008) m731–; doi:10.1107/S1600536808010040

data_2218238
_publ_section_title
;Aqua[<i>N</i>-(1-naphthyl)acetamido-\k<i>N</i>]bis[2-(2-pyridyl)phenyl-\k^2^<i>N</i>,<i>C</i>^1^]iridium(III)
 ethylene glycol hemisolvate
;
_journal_coeditor_code           SG2232
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m731
_journal_paper_doi               10.1107/S1600536808010040
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ir (C11 H8 N)2 (C12 H10 N O) (H2 O1)], 0.5C2 H6 O2'
_chemical_formula_moiety         'C34 H28 Ir N3 O2, 0.5C2 H6 O2'
_chemical_formula_sum            'C35 H31 Ir N3 O3'
_chemical_formula_weight         733.83
_chemical_name_systematic
;
Aqua[N-(1-naphthyl)acetamido-\l<i>N</i>]bis[2-(2-pyridyl)phenyl-\
\k^2^<i>N</i>,C^1^]iridium(III) ethylene glycol hemisolvate
;
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.580(7)
_cell_angle_beta                 92.940(7)
_cell_angle_gamma                107.423(6)
_cell_formula_units_Z            2
_cell_length_a                   10.097(4)
_cell_length_b                   10.888(4)
_cell_length_c                   14.453(5)
_cell_measurement_reflns_used    2801
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.33
_cell_measurement_theta_min      2.29
_cell_volume                     1503.4(10)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7940
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    4.480
_exptl_absorpt_correction_T_max  0.7748
_exptl_absorpt_correction_T_min  0.6154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.905
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+0.001P]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                4451
_reflns_number_total             5269
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2232.cif
_cod_data_source_block           I
_cod_database_code               2218238
_cod_database_fobs_code          2218238