Silver(I) Complexes of 1,4-Dicyanobenzene
Venkataraman, D.; Gardner, G. B.; Covey, A. C.; Lee, S.; Moore, J. S.; Acta Crystallographica Section C 52 (1996) 2416–2419; doi:10.1107/S0108270196006099

data_2005492
_publ_section_title
;
 Silver(I) Complexes of 1,4-Dicyanobenzene
;
_journal_coeditor_code           FG1114
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2416
_journal_page_last               2419
_journal_paper_doi               10.1107/S0108270196006099
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ag2 (C F3 O3 S)2 (C8 H4 N2)2 (H2 O)]'
_chemical_formula_moiety         '2(C8 H4 N2), C2 Ag2 F6 O6 S2, H2 O)'
_chemical_formula_structural     '2(C8 H4 N2), C2 F6 O6 S2 Ag2 , H2 O'
_chemical_formula_sum            'C18 H10 Ag2 F6 N4 O7 S2'
_chemical_formula_weight         788.16
_chemical_name_systematic
;
catena-poly[-\m-aqua-bis(trifluoromethanesulphonatosilver-\m-
(1,4-dicyanobenzene-N:N'))]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.83(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.032(4)
_cell_length_b                   11.948(4)
_cell_length_c                   16.295(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      16.29
_cell_volume                     2463.7(14)
_computing_cell_refinement       'Crystal Logic (Strouse, 1988)'
_computing_data_collection       'Crystal Logic (Strouse, 1988)'
_computing_data_reduction        'PROFILE (Blessing, Coppens & Becker, 1974)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       '\w/2\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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5939
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.986
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_hydrogen_treatment
;
The hydrogen atoms of the water molecule were located
from the Fourier difference map and its coordinates and
thermal parameters were refined.  The H-atoms of the
phenyl units were added geometrically with the C-H distance
of 0.93 \%A.  The U's of these hydrogens were assigned 1.2 times
U~eq~ of adjacent non-H atoms.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_obs          0.0318
_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^)+(0.0349P)^2^+3.2994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0801
_refine_ls_wR_factor_obs         0.0730
_reflns_number_observed          2236
_reflns_number_total             2841
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1114.cif
_cod_data_source_block           1
_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^)+(0.0349P)^2^+3.2994P] 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^)+(0.0349P)^2^+3.2994P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2019-11-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C9 H5 Ag F3 N2 O3.5 S'
_cod_original_formula_weight         394.08
_cod_original_formula_moiety         'C8 H4 N2, C Ag1 F3 O3 S, 0.5(H2 O1)'
_cod_original_formula_units_Z            8
_cod_original_cell_volume        2463.8(13)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2005492