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_4127354
_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, C F3 O3 S, 11(F6 P), 2.25(C2 H3 N) [+solvent]'
;
_chemical_formula_sum            'C275.5 H186.75 Ag12 F69 N62.25 O3 P11 S'
_chemical_formula_weight         7395.28
_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-2018/3
_cell_angle_alpha                87.7970(10)
_cell_angle_beta                 79.3500(10)
_cell_angle_gamma                70.8740(10)
_cell_formula_units_Z            2
_cell_length_a                   23.3103(3)
_cell_length_b                   27.5339(3)
_cell_length_c                   34.0879(4)
_cell_measurement_reflns_used    38387
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.7720872147
_cell_measurement_theta_min      0.759807440495
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_computing_cell_refinement
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-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 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0607
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
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_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        24.209
_diffrn_reflns_theta_max         24.209
_diffrn_reflns_theta_min         0.759
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.97689755547
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.062: AIMLESS, version 0.7.2 : 27/05/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       block
_exptl_crystal_F_000             7331
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3934
_refine_ls_number_reflns         69422
_refine_ls_number_restraints     9332
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1860P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2700
_refine_ls_wR_factor_ref         0.2943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                38737
_reflns_number_total             69422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b05432_si_005.cif
_cod_data_source_block           jc6124_sq
_cod_original_formula_sum        'C275.50 H186.75 Ag12 F69 N62.25 O3 P11 S'
_cod_database_code               4127354
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              45464
_shelx_hkl_checksum              93809
_shelx_fab_checksum              71540