Deep red phosphorescence of cyclometalated iridium complexes by o-carborane substitution.
Bae, Hye Jin; Chung, Jin; Kim, Hyungjun; Park, Jihyun; Lee, Kang Mun; Koh, Tae-Wook; Lee, Yoon Sup; Yoo, Seunghyup; Do, Youngkyu; Lee, Min Hyung; Inorganic chemistry 53 (2014) 128–138; doi:10.1021/ic401755m

data_4337576
_publ_section_title
;
 Deep red phosphorescence of cyclometalated iridium complexes by
 o-carborane substitution.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              128
_journal_page_last               138
_journal_paper_doi               10.1021/ic401755m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         C37H47B20Ir1N2O2S2
_chemical_formula_sum            'C37 H47 B20 Ir N2 O2 S2'
_chemical_formula_weight         1024.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4779(11)
_cell_length_b                   12.6964(8)
_cell_length_c                   37.386(2)
_cell_measurement_reflns_used    12946
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      1.09
_cell_volume                     9245.5(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            148255
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    3.016
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.803
_refine_diff_density_min         -3.204
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         12946
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.172
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1041P)^2^+65.6880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2014
_reflns_number_gt                9600
_reflns_number_total             12946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401755m_si_002.cif
_cod_data_source_block           5a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        9245.6(10)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4337576