Optical properties of trinuclear metal chalcogenolate complexes - room temperature NIR fluorescence in [Cu2Ti(SPh)6(PPh3)2].
Kühn, Michael; Lebedkin, Sergei; Weigend, Florian; Eichhöfer, Andreas; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1502–1509; doi:10.1039/c6dt04287b

data_7041622
_publ_section_title
;
 Optical properties of trinuclear metal chalcogenolate complexes - room
 temperature NIR fluorescence in [Cu2Ti(SPh)6(PPh3)2].
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1502
_journal_page_last               1509
_journal_paper_doi               10.1039/c6dt04287b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C72 H60 Cu2 P2 Se6 Sn'
_chemical_formula_sum            'C72 H60 Cu2 P2 Se6 Sn'
_chemical_formula_weight         1706.67
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
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_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
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;
2016-06-22 deposited with the CCDC.
2017-01-05 downloaded from the CCDC.
;
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_computing_cell_refinement       'STOE X-AREA'
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_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
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_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.933
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_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
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_exptl_absorpt_correction_T_min  0.4433
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_exptl_crystal_colour            'dark red'
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_exptl_crystal_recrystallization_method 'from reaction solution'
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_refine_ls_R_factor_gt           0.0367
_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^)+(0.0636P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2300
_reflns_number_total             2831
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04287b19.cif
_cod_data_source_block           r-3_sq
_cod_depositor_comments
'Adding full bibliography for 7041622--7041623.cif.'
_cod_original_cell_volume        5344.6(4)
_cod_database_code               7041622
_shelxl_version_number           2014-3
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