A new phosphorescent heteroleptic cuprous complex with a neutral 2-methylquinolin-8-ol ligand: synthesis, structure characterization, properties and TD–DFT calculations
Shou, Rong-Er; Song, Li; Chai, Wen-Xiang; Qin, Lai-Shun; Wang, Tian-Gen; Acta Crystallographica Section C 73 (2017) 486–491; doi:10.1107/S2053229617007549

data_2020787
_publ_section_title
;
 A new phosphorescent heteroleptic cuprous complex with a neutral
 2-methylquinolin-8-ol ligand: synthesis, structure characterization,
 properties and TD--DFT calculations
;
_journal_coeditor_code           OV3091
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              486
_journal_page_last               491
_journal_paper_doi               10.1107/S2053229617007549
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu (C10 H9 N O) (C39 H32 O P2)] P F6'
_chemical_formula_moiety         'C49 H41 Cu N O2 P2 +, F6 P -'
_chemical_formula_sum            'C49 H41 Cu F6 N O2 P3'
_chemical_formula_weight         946.28
_chemical_name_systematic
;[9,9-Dimethyl-4,5-bis(diphenylphosphanyl)-9<i>H</i>-xanthene-\k^2^<i>P</i>,<i>P</i>](2-methylquinolin-8-ol-\k^2^<i>N</i>,<i>O</i>)copper(I)
hexafluorophosphate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.079(7)
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_cell_length_b                   21.5025(14)
_cell_length_c                   19.9462(19)
_cell_measurement_reflns_used    3939
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.5015
_cell_measurement_theta_min      3.0156
_cell_volume                     4462.9(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
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;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
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;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      273
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.567
_diffrn_reflns_theta_min         3.022
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            brown--yellow
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_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
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_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.644
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10570
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0870P)^2^+3.1320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                6277
_reflns_number_total             10570
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_database_code               2020787
_cod_database_fobs_code          2020787
_shelxl_version_number           2.014