Stabilizing subnanometer Ag(0) nanoclusters by thiolate and diphosphine ligands and their crystal structures.
Yang, Huayan; Wang, Yu; Zheng, Nanfeng; Nanoscale 5 (2013) 2674–2677; doi:10.1039/c3nr34328f

data_1514870
_publ_section_title
;
 Stabilizing subnanometer Ag(0) nanoclusters by thiolate and diphosphine
 ligands and their crystal structures.
;
_journal_issue                   7
_journal_name_full               Nanoscale
_journal_page_first              2674
_journal_page_last               2677
_journal_paper_doi               10.1039/c3nr34328f
_journal_volume                  5
_journal_year                    2013
_chemical_formula_sum            'C322 H234 Ag32 Cl0 F72 O1.5 P11 S24'
_chemical_formula_weight         10057.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 120.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   49.221(10)
_cell_length_b                   22.630(5)
_cell_length_c                   40.889(8)
_cell_measurement_temperature    173(2)
_cell_volume                     39439(18)
_computing_cell_refinement       'Rigaku RAXIS-RAPID'
_computing_data_collection       'Rigaku RAXIS-RAPID'
_computing_data_reduction        'Rigaku RAXIS-RAPID'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1177
_diffrn_reflns_av_sigmaI/netI    0.1135
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            163584
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_T_max  0.8156
_exptl_absorpt_correction_T_min  0.6759
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             19516
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.841
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1988
_refine_ls_number_reflns         40266
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                26942
_reflns_number_total             40266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nr34328f.txt
_cod_data_source_block           XMC3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        39437(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C322 H234 Ag32 Cl0 F72 O1.50 P11 S24'
_cod_database_code               1514870