The photodecomposition product μ-oxalato-1κ^2^<i>O</i>,<i>O</i>':2κ^2^<i>O</i>'',<i>O</i>'''-bis{bis[2-(2-pyridyl)phenyl-κ^2^<i>C</i>,<i>N</i>]iridium(III)}‒acetone (1/1.974)
DeRosa, Maria C.; Enright, Gary D.; Evans, Christopher E. B.; Crutchley, Robert J.; Acta Crystallographica Section E 61 (2005) m967–m969; doi:10.1107/S1600536805008809

data_2205822
_publ_section_title
;The photodecomposition product
 \m-oxalato-1\k^2^<i>O</i>,<i>O</i>':2\k^2^<i>O</i>'',<i>O</i>'''-bis{bis[2-(2-pyridyl)phenyl-\k^2^<i>C</i>,<i>N</i>]iridium(III)}--acetone
 (1/1.974)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m967
_journal_page_last               m969
_journal_paper_doi               10.1107/S1600536805008809
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ir (C2 O4) (C11 H8 N)4] , 1.974C3 H6 O'
_chemical_formula_moiety         'C46 H32 Ir2 N4 O4 , 1.974C3 H6 O1'
_chemical_formula_sum            'C51.92 H43.85 Ir2 N4 O5.97'
_chemical_formula_weight         1203.79
_chemical_name_systematic
;
\m-oxalato-1\k^2^O,O':2\k^2^O'',O'''tetrakis(phenylpyridine-\k^2^C,N)\-
diiridium(III) acetone 1.974 solvate
;
_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           SHELXL97
_cell_angle_alpha                103.3830(10)
_cell_angle_beta                 99.0030(10)
_cell_angle_gamma                98.2030(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9708(5)
_cell_length_b                   13.0403(7)
_cell_length_c                   19.3556(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      1.72
_cell_volume                     2375.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30150
_diffrn_reflns_theta_full        29.59
_diffrn_reflns_theta_max         29.59
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.648
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1170
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.370
_refine_diff_density_min         -1.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         13184
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.9043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                9639
_reflns_number_total             13184
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6056.cif
_cod_data_source_block           II
_cod_database_code               2205822
_cod_database_fobs_code          2205822