New 2,3-disubstituted-5-hydroxyquinoxaline ligands and their coordination chemistry with cyclometallated iridium(iii): syntheses, structures and tunable electronic properties.
Hallett, Andrew J.; Kariuki, Benson M.; Pope, Simon J. A.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 9474–9481; doi:10.1039/c1dt10707k

data_7016786
_publ_section_title
;
 New 2,3-disubstituted-5-hydroxyquinoxaline ligands and their
 coordination chemistry with cyclometallated iridium(iii): syntheses,
 structures and tunable electronic properties.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9474
_journal_page_last               9481
_journal_paper_doi               10.1039/c1dt10707k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C44.4 H33.8 Br2 Ir N4 O2'
_chemical_formula_weight         1007.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 110.101(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3163(6)
_cell_length_b                   9.7199(4)
_cell_length_c                   23.3380(5)
_cell_measurement_temperature    150(2)
_cell_volume                     3901.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0782
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16143
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    5.513
_exptl_absorpt_correction_T_max  0.8096
_exptl_absorpt_correction_T_min  0.4052
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1965
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.855
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8941
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+14.8186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                5769
_reflns_number_total             8941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10707k.txt
_cod_data_source_block           IrL2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P21/n
_cod_original_formula_sum        'C44.40 H33.80 Br2 Ir N4 O2'
_cod_database_code               7016786