Red-luminescent biphosphine stabilized 'Cu12S6' cluster molecules
Xiao-Xun Yang; Ibrahim Issac; Sergej Lebedkin; Michael Kuhn; Florian Weigend; Dieter Fensk; Olaf Fuhrac; Andreas Eichhofer; Chem.Commun. 50 (2014) 11043–; doi:10.1039/C4cc04702H

data_7115628
_publ_section_title
;
 Red-luminescent biphosphine stabilized 'Cu12S6' cluster molecules
;
_journal_name_full               Chem.Commun.
_journal_page_first              11043
_journal_paper_doi               10.1039/C4cc04702H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C116 H120 Cu12 P8 S6, 2(C7 H8)'
_chemical_formula_sum            'C130 H136 Cu12 P8 S6'
_chemical_formula_weight         2900.99
_chemical_name_common            '[Cu12S6(dppt)4]*2C6H5CH3'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           138
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2ac'
_symmetry_space_group_name_H-M   'P 42/n c m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.081(4)
_cell_length_b                   26.081(4)
_cell_length_c                   19.313(4)
_cell_measurement_reflns_used    40833
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      1.53
_cell_volume                     13137(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Diamond (Brandenburger, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52835
_diffrn_reflns_theta_full        26.83
_diffrn_reflns_theta_max         26.83
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.138
_exptl_absorpt_correction_T_max  0.4677
_exptl_absorpt_correction_T_min  0.3753
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XRED32
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'octahedral blocks'
_exptl_crystal_F_000             5920
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         7189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                5578
_reflns_number_total             7189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04702h2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 42/n c m'
_cod_database_code               7115628