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_4346272
_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            'C96 H216 Cu20 P8 S10'
_chemical_formula_weight         3209.84
_space_group_crystal_system      tetragonal
_space_group_IT_number           126
_space_group_name_Hall           '-P 4a 2bc'
_space_group_name_H-M_alt        'P 4/n n c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.2385(4)
_cell_length_b                   23.2385(4)
_cell_length_c                   12.7837(4)
_cell_measurement_reflns_used    24834
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      73.27
_cell_measurement_theta_min      2.69
_cell_volume                     6903.6(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 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20383
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.487
_diffrn_reflns_theta_min         2.689
_diffrn_source                   'Cu Genix 3D'
_exptl_absorpt_coefficient_mu    5.763
_exptl_absorpt_correction_T_max  0.8048
_exptl_absorpt_correction_T_min  0.5213
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XRED32
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       plate
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0699P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2600
_reflns_number_total             3435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01146_si_002.cif
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               4346272
_shelxl_version_number           2014-3
_shelx_res_checksum              29400
_shelx_hkl_checksum              58741