Anion Pairs Template a Trigonal Prism with Disilver Vertices.
Carpenter, John P.; McTernan, Charlie T.; Ronson, Tanya K.; Nitschke, Jonathan R.; Journal of the American Chemical Society 141 (2019) 11409–11413; doi:10.1021/jacs.9b05432

data_4127357
_publ_section_title
;
 Anion Pairs Template a Trigonal Prism with Disilver Vertices.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11409
_journal_page_last               11413
_journal_paper_doi               10.1021/jacs.9b05432
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
;        
'C270 H180 Ag12 N60, 10(C2 F6 N O4 S2), (C2 H4 O6 S2), 18(C2 H3 N)
1.5(C6 H14 O), 0.5(H2 O)'
;
_chemical_formula_sum            'C337 H260 Ag12 F60 N88 O48 S22'
_chemical_formula_weight         9450.07
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.5640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.6194(3)
_cell_length_b                   32.4028(3)
_cell_length_c                   27.3509(2)
_cell_measurement_reflns_used    49563
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4855390342
_cell_measurement_theta_min      1.02984563174
_cell_volume                     38618.8(5)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.12.1-g84e9f68aa-release'
_computing_data_collection       'Diamond GDA'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.12.1-g84e9f68aa-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.757-g89e4ddb2-dials-1.12 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device       'Fixed \c 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            157325
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         29.477
_diffrn_reflns_theta_min         1.034
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.939023710754
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.065: AIMLESS, version 0.7.3 : 15/08/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       block
_exptl_crystal_F_000             18952
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.937
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3188
_refine_ls_number_reflns         53025
_refine_ls_number_restraints     7391
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1443P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32723
_reflns_number_total             53025
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b05432_si_003.cif
_cod_data_source_block           ctm334
_cod_database_code               4127357
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              28809
_shelx_hkl_checksum              15922