(<i>Z</i>)-2,3-Bis(4'-[2.2.2]paracyclophanyl)but-2-ene and μ-η6:η6-[(<i>Z</i>)-2,3-Bis(4'-[2.2.2]paracyclophanyl)but-2-ene]-bis[(hexafluoroantimonato-<i>F</i>)silver(I)] Toluene Dichloromethane (1/1/1)
Jones, P. G.; Bubenitschek, P.; Heirtzler, F.; Hopf, H.; Acta Crystallographica Section C 52 (1996) 1380–1384; doi:10.1107/S0108270195017008

data_2004937
_publ_section_title
;(<i>Z</i>)-2,3-Bis(4'-[2.2.2]paracyclophanyl)but-2-ene and
 \m-\h6:\h6-[(<i>Z</i>)-2,3-Bis(4'-[2.2.2]paracyclophanyl)but-2-ene]-bis[(hexafluoroantimonato-<i>F</i>)silver(I)]
 Toluene Dichloromethane (1/1/1)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1380
_journal_page_last               1384
_journal_paper_doi               10.1107/S0108270195017008
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Ag2 (Sb F6)2 (C52 H52) ] , C7 H8 , C H2 Cl2'
_chemical_formula_moiety         '[Ag2 (C52 H52) (Sb F6)2] , C7 H8 , C H2 Cl2'
_chemical_formula_sum            'C60 H62 Ag2 Cl2 F12 Sb2'
_chemical_formula_weight         1541.24
_chemical_name_systematic
;
 {(Z)-2,3-Bis-4'-[2.2.2]paracyclophanyl-but-2-ene}-bis{silver(I)
 hexafluoroantimonate toluene dichloromethane (1:1:1)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.06(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.288(3)
_cell_length_b                   12.159(2)
_cell_length_c                   27.527(4)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     5742.4(16)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction
'REDU4 (Stoe & Cie, 1988) using Siemens LT-2 low temperature attachment'
_computing_molecular_graphics    'XP (Siemens, 1984)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       \w/\q-scans
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5281
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   '\y-scans (XEMP; Nicolet, 1987)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       prism
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.997
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_hydrogen_treatment
'Methyl groups treated as rigid, others H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5068
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_obs      1.016
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_obs          0.0429
_refine_ls_shift/esd_max         -0.009
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+55.1849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1131
_refine_ls_wR_factor_obs         0.0994
_reflns_number_observed          4376
_reflns_number_total             5084
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1325.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+55.1849P] 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^)+(0.0431P)^2^+55.1849P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004937