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_7011863
_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            'C234 H211 Cu38 O13 P4 S4 Se28'
_chemical_formula_weight         8109.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 100.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.687(4)
_cell_length_b                   37.100(7)
_cell_length_c                   39.730(8)
_cell_measurement_temperature    203(2)
_cell_volume                     28503(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            119011
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    6.440
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             15556
_exptl_crystal_size_max          '0.5 mm'
_exptl_crystal_size_mid          '0.4 mm'
_exptl_crystal_size_min          '0.4 mm'
_refine_diff_density_max         2.148
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2008
_refine_ls_number_reflns         48942
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1160P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1957
_reflns_number_gt                31713
_reflns_number_total             48942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205057a.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7011863