(<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_2004936
_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          'C52 H52'
_chemical_formula_sum            'C52 H52'
_chemical_formula_weight         676.94
_chemical_name_systematic
;
 (Z)-2,3-Bis-4'-[2.2.2]paracyclophanyl-but-2-ene
;
_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                 91.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.692(3)
_cell_length_b                   13.232(4)
_cell_length_c                   29.968(7)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     3842.2(19)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            12427
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_hydrogen_treatment
'Methyl groups treated as rigid, other H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6757
_refine_ls_number_restraints     495
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.018
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_obs          0.0693
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+4.0927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1957
_refine_ls_wR_factor_obs         0.1506
_reflns_number_observed          4430
_reflns_number_total             6795
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1325.cif
_cod_data_source_block           II
_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^)+(0.0626P)^2^+4.0927P] 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^)+(0.0626P)^2^+4.0927P] 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      'P 21/c'
_cod_database_code               2004936