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_1514869
_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            'C190 H130 Ag16 Cl4 F27.89 O0.13 P8 S14'
_chemical_formula_weight         5509.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.3878(3)
_cell_length_b                   25.3878(3)
_cell_length_c                   72.3758(11)
_cell_measurement_reflns_used    14144
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.4890
_cell_measurement_theta_min      3.4801
_cell_volume                     46649.1(11)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies.'
_computing_data_collection       'CrysAlisPro, Agilent Technologies.'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3415
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -84
_diffrn_reflns_number            48569
_diffrn_reflns_theta_full        63.69
_diffrn_reflns_theta_max         63.69
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    13.168
_exptl_absorpt_correction_T_max  0.3526
_exptl_absorpt_correction_T_min  0.0583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             21488
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.866
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         19090
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1365P)^2^+354.3243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2310
_reflns_number_gt                13710
_reflns_number_total             19090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nr34328f.txt
_cod_data_source_block           XMC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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        46649.2(10)
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               1514869