Crystal structure of bis[2-(2-naphthyl)-4,6-dimethyl-pyrimidinyl-?2C,N](dibenzoylmethanato)iridium(III) — n-hexane (1:1), [Ir(C16H13N2)2(C15H11O2)] • C6H14
Li-Ming Qiang; Long-Tao Zhao; Xin-Ming Dong; Xue-Mei Zhao; Kui Lu; Yu-Fen Zhao; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 615–; doi:

data_8103196
_publ_section_title
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 Crystal structure of
 bis[2-(2-naphthyl)-4,6-dimethyl-pyrimidinyl-?2C,N](dibenzoylmethanato)iridium(III)
 --- n-hexane (1:1), [Ir(C16H13N2)2(C15H11O2)] &#x2022; C6H14
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              615
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C53 H51 Ir N4 O2'
_chemical_formula_weight         968.18
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.2820(10)
_cell_angle_beta                 105.3460(10)
_cell_angle_gamma                112.1460(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0757(9)
_cell_length_b                   13.4228(11)
_cell_length_c                   17.1560(15)
_cell_measurement_reflns_used    3756
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.43
_cell_measurement_theta_min      2.48
_cell_volume                     2262.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17021
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    2.995
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      0
_exptl_crystal_description       red
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8388
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0383P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                6163
_reflns_number_total             8388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3482.cff
_cod_data_source_block           aa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103196