Crystal structure of amminebis(acetylacetonato-κ2O,O')-(diacetylmethanido-κC)iridium(III), Ir(NH3)(C5H7O2)3
Qiao-Wen Chang; Chang-Yi Hu; Zai-Fu Pan; Jia-Lin Chen; Qing-Song Ye; Xi-Zhu Chen; Yao Yu; Wei-Ping Liu; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 87–; doi:

data_8103087
_publ_section_title
;
 Crystal structure of
 amminebis(acetylacetonato-\k2O,O')-(diacetylmethanido-\kC)iridium(III),
 Ir(NH3)(C5H7O2)3
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              87
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C30 H48 Ir2 N2 O12'
_chemical_formula_weight         1013.10
_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                89.8880(10)
_cell_angle_beta                 78.3780(10)
_cell_angle_gamma                61.6070(10)
_cell_formula_units_Z            1
_cell_length_a                   7.9494(10)
_cell_length_b                   8.0955(10)
_cell_length_c                   16.143(2)
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.59
_cell_volume                     889.84(19)
_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 0.969
_diffrn_measured_fraction_theta_max 0.939
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6267
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    7.530
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.835
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.297
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3699
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+9.5814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1851
_reflns_number_gt                3223
_reflns_number_total             3699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3271.cff
_cod_data_source_block           090615a
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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               8103087