Panchromic Cationic Iridium(III) Complexes
Kamrul Hasan; Eli Zysman-Colman; Inorganic Chemistry 51 (2012) 12560–12564; doi:10.1021/ic301998t

data_4331109
_publ_section_title
;
 Panchromic Cationic Iridium(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12560
_journal_page_last               12564
_journal_paper_doi               10.1021/ic301998t
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C56 H44 F6 Ir1 N8 O2 P1'
_chemical_formula_sum            'C56 H44 F6 Ir N8 O2 P'
_chemical_formula_weight         1198.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-07-24T13:31:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 123.6640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.108(2)
_cell_length_b                   15.0999(13)
_cell_length_c                   30.643(3)
_cell_measurement_reflns_used    9170
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.7671
_cell_measurement_theta_min      2.4388
_cell_measurement_wavelength     0.71073
_cell_volume                     10054.5(15)
_computing_cell_refinement       'SAINT V7.68A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.243025E-1
_diffrn_orient_matrix_UB_12      0.123641E-1
_diffrn_orient_matrix_UB_13      -0.155567E-1
_diffrn_orient_matrix_UB_21      0.302361E-1
_diffrn_orient_matrix_UB_22      0.349816E-1
_diffrn_orient_matrix_UB_23      0.318325E-1
_diffrn_orient_matrix_UB_31      0.247588E-1
_diffrn_orient_matrix_UB_32      -0.548566E-1
_diffrn_orient_matrix_UB_33      0.16793E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            34492
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         31.03
_diffrn_reflns_theta_min         1.58
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.762
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       prism
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.369
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.736
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         13883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+8.5556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                11302
_reflns_number_total             13883
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic301998t_si_002_2.cif
_cod_data_source_block           mo_colman_kha118_0m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4331109