New copper selenium clusters with a sulfur functionalised ligand shell
Fuhr, Olaf; Meredith, Anthony; Fenske, Dieter; Journal of the Chemical Society, Dalton Transactions  (2002) 4091–; doi:10.1039/b205057a

data_7011864
_publ_section_title
;
 New copper selenium clusters with a sulfur functionalised ligand shell
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4091
_journal_paper_doi               10.1039/b205057a
_journal_year                    2002
_chemical_formula_sum            'C220 H204 Cu22 O2 P8 S8 Se16'
_chemical_formula_weight         6045.31
_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                70.60(3)
_cell_angle_beta                 74.31(3)
_cell_angle_gamma                66.62(3)
_cell_formula_units_Z            1
_cell_length_a                   17.164(3)
_cell_length_b                   19.871(4)
_cell_length_c                   20.644(4)
_cell_measurement_temperature    203(2)
_cell_volume                     6017(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'STOE IPDS II'
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48180
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    4.487
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2970
_exptl_crystal_size_max          '0.8 mm'
_exptl_crystal_size_mid          '0.6 mm'
_exptl_crystal_size_min          '0.5 mm'
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       0.0034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         24480
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.125
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1381P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.2018
_reflns_number_gt                16224
_reflns_number_total             24480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205057a.txt
_cod_data_source_block           2
_cod_original_cell_volume        6017(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011864