#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:55:50 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193501 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/55/4125512.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4125512
loop_
_publ_author_name
'Du, Wenjun'
'Jin, Shan'
'Xiong, Lin'
'Chen, Man'
'Zhang, Jun'
'Zou, Xuejuan'
'Pei, Yong'
'Wang, Shuxin'
'Zhu, Manzhou'
_publ_section_title
;
 Ag50(Dppm)6(SR)30 and Its Homologue AuxAg50-x(Dppm)6(SR)30 Alloy
 Nanocluster: Seeded Growth, Structure Determination, and Differences in
 Properties.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1618
_journal_page_last               1624
_journal_paper_doi               10.1021/jacs.6b11681
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C480 H582 Ag50 P12 S30'
_chemical_formula_weight         13078.36
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                76.576(2)
_cell_angle_beta                 60.718(2)
_cell_angle_gamma                61.726(2)
_cell_formula_units_Z            1
_cell_length_a                   26.2512(12)
_cell_length_b                   26.6936(12)
_cell_length_c                   26.7376(12)
_cell_measurement_reflns_used    9115
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.62
_cell_volume                     14392.3(12)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker APEX II'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            206755
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.011
_exptl_absorpt_coefficient_mu    1.840
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             6472
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_platon_squeeze_details
;
;
_refine_diff_density_max         8.062
_refine_diff_density_min         -5.321
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2620
_refine_ls_number_reflns         53140
_refine_ls_number_restraints     3430
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1103P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35586
_reflns_number_total             53140
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b11681_si_002.cif
_cod_data_source_block           DWJ
_cod_depositor_comments
'Adding full bibliography for 4125511--4125512.cif.'
_cod_database_code               4125512
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.688
_shelx_estimated_absorpt_t_max   0.721
_shelxl_version_number           2013-2
