Crystal structure of bis(acetylacetonato-k2O,O')-(diacetylmethanido-kC)-(dimethylsulfoxide-S)iridium(III), Ir(C5H7O2)3(C2H6SO)
Jing Jiang; Ming-Jin Xie; Qiao-Wen Chang; Jia-Lin Chen; Xiao-Tian Xie; Qing-Song Ye; Xi-Zhu Chen; Yao Yu; Wei-Ping Liu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 575–; doi:

data_8102811
_publ_section_title
;
 Crystal structure of
 bis(acetylacetonato-k2O,O')-(diacetylmethanido-kC)-(dimethylsulfoxide-S)iridium(III),
 Ir(C5H7O2)3(C2H6SO)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              575
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C34 H54 Ir2 O14 S2'
_chemical_formula_weight         1135.29
_chemical_name_systematic
; 
bis(acetylacetonato-2-O,O')dimethylsulfoxide
(diacetylmethanido-\kC)iridium(III) ,Ir(C~5~H~7~0~2~)~3~(C~2~H~6~SO) 
;
_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                94.2030(10)
_cell_angle_beta                 101.8010(10)
_cell_angle_gamma                111.2740(10)
_cell_formula_units_Z            1
_cell_length_a                   7.9964(7)
_cell_length_b                   9.0166(7)
_cell_length_c                   15.9395(13)
_cell_measurement_reflns_used    4458
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.46
_cell_volume                     1034.50(15)
_computing_cell_refinement       'Bruker apex II'
_computing_data_collection       'Bruker apex II'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6086
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    6.587
_exptl_absorpt_correction_T_max  0.3675
_exptl_absorpt_correction_T_min  0.2693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.824
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0394P)^2^+2.1854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                3166
_reflns_number_total             3379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3131.cff
_cod_data_source_block           100514a
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102811