Flexible Thioether−Ag(I) Interactions for Assembling Large Organic Ligands into Crystalline Networks
Huang, Guo; Tsang, Chun-Kwan; Xu, Zhengtao; Li, Kunhao; Zeller, Matthias; Hunter, Allen D.; Chui, Stephen Sin-Yin; Che, Chi-Ming; Crystal Growth & Design 9 (2009) 1444–; doi:10.1021/cg800869u

data_4511061
_publ_section_title
;
 Flexible Thioether&#x2212;Ag(I) Interactions for Assembling Large Organic
 Ligands into Crystalline Networks
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1444
_journal_paper_doi               10.1021/cg800869u
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C51 H45 Ag2 B F4 N S9, B F4'
_chemical_formula_sum            'C51 H45 Ag2 B2 F8 N S9'
_chemical_formula_weight         1349.78
_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                 116.686(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.507(3)
_cell_length_b                   22.0300(18)
_cell_length_c                   22.3662(18)
_cell_measurement_reflns_used    8304
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.16
_cell_volume                     17833(2)
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w 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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            91411
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT+ (Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5424
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.118
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         22139
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                16398
_reflns_number_total             22139
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg800869u_si_002.cif
_cod_data_source_block           1
_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/ACS/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        17833(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4511061
_comments
; 
About half of the unit cell volume (47%) is occupied with ill defined 
solvate molecules. Some of the molecules appear to be nitrobenzene, 
but no successful solvate model could be developed, and they have 
thus been "squeezed out" using the program Platon. 
One of the BF4 anions is disordered over two positions with an 
occupancy ratio of 0.616(8) to 0.384(8). All B-F distances have 
been restrained to be the same within a standard deviation of 0.02, 
and the disordered BF4 moieties have been restrained to resemble 
an ideal tetrahedron. The two overlapping B atoms were set to have 
the same ADPs. The ordered BF4 anion forms a tight ion pair with one 
of the silver cations. The Ag-F distance Ag2-F2 is 2.851(3). 

 
Treatment of hydrogen atoms:
All hydrogen atoms were placed in calculated positions and were 
refined with an isotropic displacement parameter 1.5 (methyl) or 
1.2 times (all others) that of the adjacent carbon atom. 
;