A Silver(I) Complex of 4,4'-Dicyanodiphenylacetylene with a Difluorophosphate (PO~2~F~2~^{-^}) Counterion
Hirsch, K. A.; Wilson, S. R.; Moore, J. S.; Acta Crystallographica Section C 52 (1996) 2419–2422; doi:10.1107/S0108270196005173

data_2005465
_publ_contact_author
;
Jeffrey S. Moore
Departments of Chemistry and Materials Science & Engineering
University of Illinois
600 South Mathews Avenue, Box 55-5
Urbana, Illinois  61801
USA
;
_publ_section_title
;
 A Silver(I) Complex of 4,4'-Dicyanodiphenylacetylene with a
 Difluorophosphate (PO~2~F~2~^{-^}) Counterion
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2419
_journal_page_last               2422
_journal_paper_doi               10.1107/S0108270196005173
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ag2 (F2 O2 P)2 (C16 H8 N2)]'
_chemical_formula_moiety         'C16 H8 N2, Ag P O2 F2'
_chemical_formula_structural     'C16 H8 N2 O2 F2 P Ag'
_chemical_formula_sum            'C16 H8 Ag2 F4 N2 O4 P2'
_chemical_formula_weight         645.92
_chemical_name_systematic
;
catena-poly[\m-(difluorophosphato-O:O')bis{silver-\m-
(4,4'-dicyanodiphenylacetylene-N:N')}]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.615(2)
_cell_length_b                   4.9090(10)
_cell_length_c                   21.126(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      11.68
_cell_measurement_theta_min      9.34
_cell_volume                     984.8(4)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
' CAD4 Software, PROFILE (Blessing, Coppens & Becker, 1974)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_publication_material  'CIFTAB SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w/\q 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  0.039
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3638
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        <0.4
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.05
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1722
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.1277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.078
_refine_ls_wR_factor_obs         0.0726
_reflns_number_observed          1421
_reflns_number_total             1722
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1228.cif
_cod_data_source_block           w15ra
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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^)+(0.0364P)^2^+1.1277P] 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^)+(0.0364P)^2^+1.1277P] 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        984.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005465