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_4129522
_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            'C240.5 H259 Cl2 Cu25 P12'
_chemical_formula_weight         5180.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.3092(11)
_cell_length_b                   38.3322(13)
_cell_length_c                   38.9657(13)
_cell_measurement_temperature    100(2)
_cell_volume                     49752(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1308
_diffrn_reflns_av_unetI/netI     0.1355
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            283227
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.852
_diffrn_reflns_theta_max         24.852
_diffrn_reflns_theta_min         0.964
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
_exptl_crystal_F_000             21128
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.436
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       0.000030(4)
_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   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1409
_refine_ls_number_reflns         42819
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.2142
_refine_ls_R_factor_gt           0.1268
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0843P)^2^+2277.5386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2956
_refine_ls_wR_factor_ref         0.3429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23497
_reflns_number_total             42819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b07574_si_001.cif
_cod_data_source_block           Complex_1
_cod_original_formula_sum        'C240.50 H259 Cl2 Cu25 P12'
_cod_database_code               4129522
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.731
_shelx_estimated_absorpt_t_max   0.808
_shelx_res_checksum              31543
_shelx_hkl_checksum              76696