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_7115629
_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         'C128 H144 Cu12 P8 S6, 3.5(C7H8)'
_chemical_formula_sum            'C152.5 H172 Cu12 P8 S6'
_chemical_formula_weight         3207.50
_chemical_name_common            '[Cu12S6(Ph2PC8H16PPh2)4]*C6H5CH3'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.46(3)
_cell_angle_beta                 80.88(3)
_cell_angle_gamma                71.93(3)
_cell_formula_units_Z            2
_cell_length_a                   17.803(4)
_cell_length_b                   18.522(4)
_cell_length_c                   23.713(5)
_cell_measurement_reflns_used    102598
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.86
_cell_measurement_theta_min      1.16
_cell_volume                     7322(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Diamond 2.1d (K. Brandenburg 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            117021
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_T_max  0.9368
_exptl_absorpt_correction_T_min  0.3997
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XRED32
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic block'
_exptl_crystal_F_000             3302
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.807
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1509
_refine_ls_number_reflns         34384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                23989
_reflns_number_total             34384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04702h2.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C152.50 H172 Cu12 P8 S6'
_cod_database_code               7115629