Association of Dicyanodiphenylacetylenes with Silver(I) Salts in Solution and Solid State: Electrospray Ionization Mass Spectrometry Samples Aggregates at Subsaturated Concentrations
Keith A. Hirsch; Scott R. Wilson; Jeffrey S. Moore; Journal of the American Chemical Society 119 (1997) 10401–10412; doi:10.1021/ja971135g

data_4117049
_publ_contact_author
; 
Jeffrey S. Moore 
University of Illinois 
School of Chemical Sciences, Box 55-5 
600 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       moore@aries.scs.uiuc.edu
_publ_contact_author_fax         '1  217 244 8068'
_publ_contact_author_phone       '1  217 244 4024'
_publ_section_title
;
 Association of Dicyanodiphenylacetylenes with Silver(I) Salts in Solution
 and Solid State: Electrospray Ionization Mass Spectrometry Samples
 Aggregates at Subsaturated Concentrations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10401
_journal_page_last               10412
_journal_paper_doi               10.1021/ja971135g
_journal_volume                  119
_journal_year                    1997
_chemical_formula_moiety         'C17 H8 N2 O3 F3 S Ag'
_chemical_formula_structural     'C17 H8 N2 O3 F3 S Ag'
_chemical_formula_sum            'C17 H8 Ag F3 N2 O3 S'
_chemical_formula_weight         485.18
_chemical_name_systematic
; 
2,2'-dicyanodiphenylacetylene silver(I) triflate 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record
; 
KH, 3/3/97 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9134(15)
_cell_length_b                   19.849(2)
_cell_length_c                   6.8919(8)
_cell_measurement_reflns_used    1559
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     1766.5(3)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXTL (Siemens, 1994)'
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Siemens Platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8827
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  360
_diffrn_standards_number         85
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  0.6614
_exptl_absorpt_correction_T_min  0.5894
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'colorless         '
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    '?                 '
_exptl_crystal_description       'platy             '
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.117
_refine_ls_goodness_of_fit_obs   1.177
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_restrained_S_obs      1.177
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_obs          0.0506
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1044
_refine_ls_wR_factor_obs         0.0824
_reflns_number_observed          987
_reflns_number_total             1625
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja971135g_4.cif
_cod_data_source_block           w80se(Complex7)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1766.5(4)
_cod_database_code               4117049