Polymorphism-induced dual phosphorescent emission from solid-state iridium(III) complex
Shin, Chang Hwan; Huh, Jung Oh; Lee, Min Hyung; Do, Youngkyu; Dalton Transactions  (2009) 6476–6479; doi:10.1039/b907058c

data_7001827
_publ_section_title
;
 Polymorphism-induced dual phosphorescent emission from solid-state
 iridium(III) complex
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              6476
_journal_page_last               6479
_journal_paper_doi               10.1039/b907058c
_journal_year                    2009
_chemical_formula_moiety         (C37H23F4IrN2O2)(C4H8O)0.5
_chemical_formula_sum            'C39 H27 F4 Ir N2 O2.5'
_chemical_formula_weight         831.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   23.963(5)
_cell_length_b                   19.684(4)
_cell_length_c                   27.110(5)
_cell_measurement_reflns_used    19220
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.78
_cell_measurement_theta_min      1.41
_cell_volume                     12756(4)
_computing_cell_refinement       HKL2000-Scalepack
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000-Scalepack
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  '4AMXW ADSC Quantum-210 detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Silicon double crystal monochromator'
_diffrn_radiation_source         PAL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.74999
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            36083
_diffrn_reflns_theta_full        32.78
_diffrn_reflns_theta_max         32.78
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    4.251
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6528
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.862
_refine_diff_density_min         -4.137
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         19220
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          1.404
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+47.1400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                16835
_reflns_number_total             19220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907058c.txt
_cod_data_source_block           1A
_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.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to
'constr' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C39 H27 F4 Ir1 N2 O2.5'
_cod_database_code               7001827