Mononuclear heteroleptic complexes of copper(i) with 5-phenyl-2,2′-bipyridine and triphenylphosphine: crystal structures, Hirshfeld surface analysis and luminescence properties
Safin, Damir A.; Vande Velde, Christophe M. L.; Babashkina, Maria G.; Robeyns, Koen; Filinchuk, Yaroslav; New J. Chem. 40 (2016) 6156–; doi:10.1039/C6NJ00833J

data_7055541
_publ_section_title
;
 Mononuclear heteroleptic complexes of copper(i) with
 5-phenyl-2,2&#x2032;-bipyridine and triphenylphosphine: crystal
 structures, Hirshfeld surface analysis and luminescence properties
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              6156
_journal_paper_doi               10.1039/C6NJ00833J
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C34 H27 Cl Cu N2 P'
_chemical_formula_sum            'C34 H27 Cl Cu N2 P'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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2016-02-07 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
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'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'

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_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '214 images, \D\F 1.2\% '
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.958
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       plate
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.920
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         18953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0746
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+9.6458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14338
_reflns_number_total             18953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj00833j1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7055541--7055542.cif.'
_cod_original_cell_volume        5588.7(13)
_cod_database_code               7055541
_shelx_shelxl_version_number     2014/7
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