Tuning solid state luminescent properties in a hydrogen bonding-directed supramolecular assembly of bis-cyclometalated iridium(iii) ethylenediamine complexes.
Talarico, Anna Maria; Szerb, Elisabeta Ildyko; Mastropietro, Teresa F.; Aiello, Iolinda; Crispini, Alessandra; Ghedini, Mauro; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4919–4926; doi:10.1039/c2dt12108e

data_7018548
_publ_section_title
;
 Tuning solid state luminescent properties in a hydrogen bonding-directed
 supramolecular assembly of bis-cyclometalated iridium(iii)
 ethylenediamine complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4919
_journal_page_last               4926
_journal_paper_doi               10.1039/c2dt12108e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         '(C24 H24 Ir N4), (F6 P), 2/3 (C3 H6 O) '
_chemical_formula_sum            'C26 H28 F6 Ir N4 O0.67 P'
_chemical_formula_weight         744.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   21.494(5)
_cell_length_b                   21.494(5)
_cell_length_c                   10.380(5)
_cell_measurement_reflns_used    3655
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.19
_cell_measurement_theta_min      2.73
_cell_volume                     4153(2)
_computing_cell_refinement       'Bruker-Nonius X8 APEX'
_computing_data_collection       'Bruker-Nonius X8 APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17861
_diffrn_reflns_theta_full        28.82
_diffrn_reflns_theta_max         26.82
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    4.946
_exptl_absorpt_correction_T_max  0.9522
_exptl_absorpt_correction_T_min  0.7557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.382
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2971
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.9592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                2286
_reflns_number_total             2971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12108e.txt
_cod_data_source_block           (2b)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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      P-3c1
_cod_database_code               7018548