A Silver(I) Complex of a Tube-Shaped Hydrocarbon
Kammermeier, Stefan; Jones, Peter G.; Dix, Ina; Herges, Rainer; Acta Crystallographica Section C 54 (1998) 1078–1081; doi:10.1107/S0108270198002406

data_2007517
_publ_section_title
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 A Silver(I) Complex of a Tube-Shaped Hydrocarbon
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1078
_journal_page_last               1081
_journal_paper_doi               10.1107/S0108270198002406
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Ag~2~(C~56~H~32~)(C~7~H~8~)~2~(H~2~O)~2~](CF~3~SO~3~)~2~'
_chemical_formula_moiety         '(C70 H52 Ag2 O2) 2+ , 2(C F3 S O3) 1-'
_chemical_formula_sum            'C72 H52 Ag2 F6 O8 S2'
_chemical_formula_weight         1439.00
_chemical_name_systematic
;
[\m-(4,7-\h:16,19-\h)-5,24:6,11:12,17:18,23-tetra[1,2]benzeno-
tetrabenzo[a,e,i,m]cyclohexadecene]bis{aqua[(2,3-\h)toluene]silver(I)}
bis(trifluoromethanesulfonate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                114.161(6)
_cell_angle_beta                 95.894(4)
_cell_angle_gamma                92.468(6)
_cell_formula_units_Z            1
_cell_length_a                   10.9634(8)
_cell_length_b                   11.1491(8)
_cell_length_c                   13.2319(10)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.3
_cell_volume                     1461.4(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1994b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5254
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   '\y scan (XEMP; Siemens, 1994a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.720
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4967
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_obs          .034
_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^)+(0.0385P)^2^+1.0074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.080
_refine_ls_wR_factor_obs         .077
_reflns_number_observed          4133
_reflns_number_total             4967
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fg1410.cif
_cod_data_source_block           hati
_cod_depositor_comments
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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^)+(0.0385P)^2^+1.0074P] 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^)+(0.0385P)^2^+1.0074P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2007517