Luminescence in phosphine-stabilized copper chalcogenide cluster molecules–a comparative study.
Eichhöfer, Andreas; Buth, Gernot; Lebedkin, Sergei; Kühn, Michael; Weigend, Florian; Inorganic chemistry 54 (2015) 9413–9422; doi:10.1021/acs.inorgchem.5b01146

data_4346269
_publ_section_title
;
 Luminescence in phosphine-stabilized copper chalcogenide cluster
 molecules--a comparative study.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9413
_journal_page_last               9422
_journal_paper_doi               10.1021/acs.inorgchem.5b01146
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C48 H120 Cu12 P8 S6'
_chemical_formula_weight         1900.03
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_space_group_name_Hall           '-P 1'
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_audit_creation_method           SHELXL-2014
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_cell_measurement_temperature    180(2)
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_computing_cell_refinement       'STOE X-AREA'
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
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_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_min         1.621
_diffrn_source                   '"sealed tube"'
_exptl_absorpt_coefficient_mu    3.662
_exptl_absorpt_correction_T_max  0.5424
_exptl_absorpt_correction_T_min  0.3049
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XRED-32
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       blocks
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_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.871
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0377
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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^)+(0.0583P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6027
_reflns_number_total             7046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01146_si_002.cif
_cod_data_source_block           5b
_cod_original_cell_volume        1891.1(9)
_cod_database_code               4346269
_shelxl_version_number           2014-3
_shelx_res_checksum              58104
_shelx_hkl_checksum              33260