Origin of a counterintuitive yellow light-emitting electrochemical cell based on a blue-emitting heteroleptic copper(i) complex.
Weber, Michael D.; Garino, Claudio; Volpi, Giorgio; Casamassa, Enrico; Milanesio, Marco; Barolo, Claudia; Costa, Rubén D; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8984–8993; doi:10.1039/c6dt00970k

data_7039091
_publ_section_title
;
 Origin of a counterintuitive yellow light-emitting electrochemical cell
 based on a blue-emitting heteroleptic copper(i) complex.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8984
_journal_page_last               8993
_journal_paper_doi               10.1039/c6dt00970k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C55 H43 Cu F6 N3 O2 P3'
_chemical_formula_weight         1048.37
_chemical_name_common
;
bis{2-(diphenylphosphanyl)phenyl}3-(2-methoxyphenyl)-1-
(pyridine-2-yl)imidazo[1,5-a]pyridinecopper(I) hexafluorophosphate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-02-05T09:16:43-00:00
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-07 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 92.90(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4.00000
_cell_length_a                   14.356(3)
_cell_length_b                   18.063(2)
_cell_length_c                   19.496(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.2158
_cell_measurement_theta_min      2.8837
_cell_volume                     5049.1(14)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Ver. 1.171.36.28'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Ver. 1.171.36.28'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Ver. 1.171.36.28'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2014 ver. 14.07 (Burla et al., 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.6225
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1881
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48499
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.814
_diffrn_reflns_theta_max         20.814
_diffrn_reflns_theta_min         3.061
_exptl_absorpt_coefficient_mu    0.59
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       Lamina
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         5268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1863
_refine_ls_R_factor_gt           0.1235
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+89.4518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2487
_refine_ls_wR_factor_ref         0.2916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3274
_reflns_number_total             5280
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00970k2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments          'Adding full bibliography for 7039091.cif.'
_cod_original_cell_volume        5049(1)
_cod_database_code               7039091
_shelx_shelxl_version_number     2014/7
_cell_oxdiff_length_a            14.360(2)
_cell_oxdiff_length_b            18.068(3)
_cell_oxdiff_length_c            19.487(3)
_cell_oxdiff_angle_alpha         90.03(1)
_cell_oxdiff_angle_beta          92.94(1)
_cell_oxdiff_angle_gamma         90.00(1)
_cell_oxdiff_volume              5049(1)
_cell_oxdiff_measurement_reflns_used 6307
_shelx_res_checksum              80004