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_4117046
_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
; 
2,3'-dicyanodiphenylacetylene silver(I) triflate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record
; 
KH, 1/29/97 
;
_cell_angle_alpha                63.6960(10)
_cell_angle_beta                 84.25
_cell_angle_gamma                89.6980(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1222(2)
_cell_length_b                   10.1711(2)
_cell_length_c                   10.53690(10)
_cell_measurement_reflns_used    3205
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     871.16(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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5652
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  360
_diffrn_standards_number         166
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'colorless         '
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    '?                 '
_exptl_crystal_description       'prismatic         '
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.143
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_obs          0.0334
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.2660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0739
_refine_ls_wR_factor_obs         0.0666
_reflns_number_observed          3462
_reflns_number_total             3907
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja971135g_1.cif
_cod_data_source_block           117a(Complex4)
_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^)+(0.0000P)^2^+1.2660P] 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^)+(0.0000P)^2^+1.2660P] 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        871.17(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4117046