A Cu25 Nanocluster with Partial Cu(0) Character.
Nguyen, Thuy-Ai D; Jones, Zachary R.; Goldsmith, Bryan R.; Buratto, William R.; Wu, Guang; Scott, Susannah L.; Hayton, Trevor W.; Journal of the American Chemical Society 137 (2015) 13319–13324; doi:10.1021/jacs.5b07574

data_4129523
_publ_section_title
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 A Cu25 Nanocluster with Partial Cu(0) Character.
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_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13319
_journal_page_last               13324
_journal_paper_doi               10.1021/jacs.5b07574
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C92 H87.5 Cl4.5 Cu9 P5'
_chemical_formula_weight         2079.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.095(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.6582(14)
_cell_length_b                   17.4260(10)
_cell_length_c                   38.0893(19)
_cell_measurement_temperature    100(2)
_cell_volume                     19021.7(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            167876
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.965
_diffrn_reflns_theta_min         0.710
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       plate
_exptl_crystal_F_000             8416
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         9.325
_refine_diff_density_min         -3.966
_refine_diff_density_rms         0.505
_refine_ls_extinction_coef       0.000028(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         50851
_refine_ls_number_restraints     472
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.3191
_refine_ls_R_factor_gt           0.2856
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+4108.8716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5838
_refine_ls_wR_factor_ref         0.5988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36224
_reflns_number_total             50851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b07574_si_001.cif
_cod_data_source_block           Complex_2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C92 H87.50 Cl4.50 Cu9 P5'
_cod_database_code               4129523
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              63534
_shelx_hkl_checksum              54063