Blue-emitting heteroleptic Ir(iii) phosphors with functional 2,3'-bipyridine or 2-(pyrimidin-5-yl)pyridine cyclometalates.
Duan, Tainan; Chang, Ting-Kuang; Chi, Yun; Wang, Jin-Yun; Chen, Zhong-Ning; Hung, Wen-Yi; Chen, Chang-Hsuan; Lee, Gene-Hsiang; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14613–14624; doi:10.1039/c5dt01844g

data_7035769
_publ_section_title
;
 Blue-emitting heteroleptic Ir(iii) phosphors with functional
 2,3'-bipyridine or 2-(pyrimidin-5-yl)pyridine cyclometalates.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14613
_journal_page_last               14624
_journal_paper_doi               10.1039/c5dt01844g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C43 H49 F3 Ir N9 O4'
_chemical_formula_weight         1005.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13zx44
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-15 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                63.7115(9)
_cell_angle_beta                 64.9839(10)
_cell_angle_gamma                81.0448(10)
_cell_formula_units_Z            2
_cell_length_a                   15.2000(8)
_cell_length_b                   15.4108(8)
_cell_length_c                   16.1956(8)
_cell_measurement_reflns_used    8129
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.53
_cell_volume                     3079.9(3)
_computing_cell_refinement       'Bruker SAINT'
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       '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  0.0314
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39783
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    2.213
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2001)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         14052
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                12679
_reflns_number_total             14052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01844g2.cif
_cod_data_source_block           complex
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035768--7035769.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035769