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_4346267
_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_moiety         'C1128 H144 Cu12 P8 Se6, 4(C7)'
_chemical_formula_sum            'C156 H144 Cu12 P8 Se6'
_chemical_formula_weight         3502.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                83.60(3)
_cell_angle_beta                 81.32(3)
_cell_angle_gamma                71.96(3)
_cell_formula_units_Z            2
_cell_length_a                   17.944(4)
_cell_length_b                   18.566(4)
_cell_length_c                   23.845(5)
_cell_measurement_reflns_used    40258
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      68.26
_cell_measurement_theta_min      2.61
_cell_volume                     7449(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            136363
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.559
_diffrn_reflns_theta_min         2.509
_diffrn_source                   'Cu Genix 3D'
_exptl_absorpt_coefficient_mu    4.666
_exptl_absorpt_correction_T_max  0.8635
_exptl_absorpt_correction_T_min  0.5465
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XRED-32
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.979
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1524
_refine_ls_number_reflns         136363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0624
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                94138
_reflns_number_total             136363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01146_si_002.cif
_cod_data_source_block           2
_cod_database_code               4346267
_shelxl_version_number           2014-3
_shelx_res_checksum              9641
_shelx_hkl_checksum              91896