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#$Date: 2019-11-02 05:29:36 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/74/4127435.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_4127435
loop_
_publ_author_name
'Alhilaly, Mohammad J.'
'Huang, Ren-Wu'
'Naphade, Rounak'
'Alamer, Badriah'
'Hedhili, Mohamed Nejib'
'Emwas, Abdul-Hamid'
'Maity, Partha'
'Yin, Jun'
'Shkurenko, Aleksander'
'Mohammed, Omar F.'
'Eddaoudi, Mohamed'
'Bakr, Osman M.'
_publ_section_title
;
 Assembly of Atomically Precise Silver Nanoclusters into Nanocluster-Based
 Frameworks.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9585
_journal_page_last               9592
_journal_paper_doi               10.1021/jacs.9b02486
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'Ag16 (C3 H7 N O)4 (C4 H9 S 1-)8 (C2 O2 F3 1-)7 (Cl 1-) (H2 O), 1.5(C3 H7 N O)'
_chemical_formula_sum            'C62.5 H112.5 Ag16 Cl F21 N5.5 O20.5 S8'
_chemical_formula_weight         3685.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.406(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.697(1)
_cell_length_b                   22.605(1)
_cell_length_c                   49.495(2)
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      2.85
_cell_volume                     21741.4(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'Bruker APEX2 v2009.3-0 (Bruker AXS Inc., 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON-II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            855982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.902
_diffrn_reflns_theta_min         1.976
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    3.081
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0949 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.8262.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.252
_exptl_crystal_description       prism
_exptl_crystal_F_000             14208
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         4.364
_refine_diff_density_min         -3.515
_refine_diff_density_rms         0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1524
_refine_ls_number_reflns         36477
_refine_ls_number_restraints     868
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0559P)²+536.8366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34270
_reflns_number_total             36477
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b02486_si_001.cif
_cod_data_source_block           Ag16_0D
_cod_original_cell_volume        21741(2)
_cod_original_formula_sum        'C62.50 H112.50 Ag16 Cl F21 N5.50 O20.50 S8'
_cod_database_code               4127435
_shelx_shelxl_version_number     2018/3
_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   0.887
_shelx_estimated_absorpt_t_max   0.970
