1,4-Bis(4'-[2.2.2]paracyclophanyl)buta-1,3-diyne and its Bis[silver(I) hexafluoroantimonate] Complex
Jones, P. G.; Heirtzler, F.; Hopf, H.; Acta Crystallographica Section C 52 (1996) 1384–1388; doi:10.1107/S0108270195016994

data_2004939
_publ_section_title
;
 1,4-Bis(4'-[2.2.2]paracyclophanyl)buta-1,3-diyne and its Bis[silver(I)
 hexafluoroantimonate] Complex
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1384
_journal_page_last               1388
_journal_paper_doi               10.1107/S0108270195016994
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C52 H46'
_chemical_formula_sum            'C52 H46'
_chemical_formula_weight         670.89
_chemical_name_systematic
;
 1,4-bis-4'-[2.2.2]Paracyclophanyl-buta-1,3-diyne
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.319(7)
_cell_length_b                   16.313(4)
_cell_length_c                   17.842(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      11.2
_cell_measurement_theta_min      10
_cell_volume                     7660(3)
_computing_cell_refinement       'Nicolet P3'
_computing_data_collection       'Nicolet P3 (Nicolet, 1987)'
_computing_data_reduction        'Nicolet XDISK'
_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       'Siemens R3'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.60
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_refine_diff_density_max         0.144
_refine_diff_density_min         -0.153
_refine_ls_abs_structure_details 'not determined'
_refine_ls_abs_structure_Flack
'indeterminate. Origin fixing: Flack & Schwarzenbach (1988)'
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    'H atoms riding'
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_refine_ls_restrained_S_obs      0.927
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_obs          0.0411
_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^)+(0.0574P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1182
_refine_ls_wR_factor_obs         0.0902
_reflns_number_observed          1354
_reflns_number_total             2278
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1332.cif
_cod_data_source_block           I
_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 (3
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 (2 times).

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^)+(0.0574P)^2^] 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^)+(0.0574P)^2^]
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        7660.(3)
_cod_database_code               2004939