#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/49/2004940.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004940
loop_
_publ_author_name
'Jones, P. G.'
'Heirtzler, F.'
'Hopf, H.'
_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          '[Ag2 (Sb F6)2 (C52 H46) ] , 2C H2 Cl2'
_chemical_formula_moiety         '(C52 H46 Ag2)2+ 2(Sb F6)- 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H50 Ag2 Cl4 F12 Sb2'
_chemical_formula_weight         1527.98
_chemical_name_systematic
;
 {(1,4-bis-4'-[2.2.2]Paracyclophanyl-buta-1,3-diyne)bis(silver(I)}
 Bis-Hexafluoroantimonate Dichloromethane Solvate (1:2)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.662(5)
_cell_length_b                   11.267(5)
_cell_length_c                   18.225(7)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2699.0(19)
_computing_cell_refinement       DIF4
_computing_data_collection
;DIF4 (Stoe & Cie, 1988) (both with Siemens LT-2 low temperature
attachment)
;
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       ω/θ-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  0.1477
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4842
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.982
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.099
_refine_diff_density_min         -1.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4700
_refine_ls_number_restraints     242
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.025
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_obs          0.0662
_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/[σ²(Fo²)+(0.0660P)²+28.1746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1824
_refine_ls_wR_factor_obs         0.1466
_reflns_number_observed          3263
_reflns_number_total             4714
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1332.cif
_cod_data_source_block           II
_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 (7 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^)+(0.0660P)^2^+28.1746P] 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^)+(0.0660P)^2^+28.1746P] 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      P21/n
_cod_database_code               2004940
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Ag 1 .42504(6) .26849(7) .65832(4) .0258(2) Uani d . Ag
C1 1 .2264(9) .1772(12) .4484(6) .042(3) Uani d U C
H1A 1 .1757(9) .1125(12) .4417(6) .050 Uiso calc R H
H1B 1 .2370(9) .1941(12) .3978(6) .050 Uiso calc R H
C2 1 .1834(9) .2869(11) .4759(6) .041(3) Uani d U C
H2A 1 .2164(9) .3574(11) .4607(6) .050 Uiso calc R H
H2B 1 .1099(9) .2916(11) .4493(6) .050 Uiso calc R H
C3 1 .1957(8) .2932(9) .5603(6) .031(2) Uani d U C
C4 1 .1482(8) .2173(10) .5989(6) .036(2) Uani d U C
C5 1 .1648(8) .2244(10) .6775(7) .035(2) Uani d U C
H5 1 .1299(8) .1709(10) .7018(7) .042 Uiso calc R H
C6 1 .2302(8) .3063(10) .7213(6) .033(2) Uani d U C
C7 1 .2778(7) .3854(9) .6836(6) .027(2) Uani d U C
H7 1 .3222(7) .4442(9) .7119(6) .032 Uiso calc R H
C8 1 .2612(8) .3795(9) .6053(6) .028(2) Uani d U C
H8 1 .2945(8) .4347(9) .5809(6) .034 Uiso calc R H
C9 1 .2467(9) .3110(13) .8071(7) .050(3) Uani d U C
H9A 1 .2173(9) .2387(13) .8236(7) .060 Uiso calc R H
H9B 1 .2098(9) .3803(13) .8197(7) .060 Uiso calc R H
C10 1 .3585(9) .3200(11) .8515(6) .040(3) Uani d U C
H10A 1 .3832(9) .4009(11) .8451(6) .048 Uiso calc R H
H10B 1 .3647(9) .3083(11) .9064(6) .048 Uiso calc R H
C11 1 .4257(8) .2303(10) .8265(5) .030(2) Uani d U C
C12 1 .4056(8) .1112(9) .8279(5) .027(2) Uani d U C
H12 1 .3527(8) .0845(9) .8486(5) .032 Uiso calc R H
C13 1 .4616(8) .0299(10) .7996(6) .031(2) Uani d U C
H13 1 .4467(8) -.0520(10) .8024(6) .038 Uiso calc R H
C14 1 .5387(8) .0620(10) .7672(6) .029(2) Uani d U C
C15 1 .5636(8) .1844(10) .7705(5) .032(2) Uani d U C
H15 1 .6197(8) .2108(10) .7534(5) .038 Uiso calc R H
C16 1 .5063(7) .2659(9) .7984(5) .027(2) Uani d U C
H16 1 .5225(7) .3479(9) .7983(5) .032 Uiso calc R H
C17 1 .5927(9) -.0258(11) .7330(6) .041(3) Uani d U C
H17A 1 .5560(9) -0.1023(11) .7287(6) .049 Uiso calc R H
H17B 1 .6614(9) -.0379(11) .7680(6) .049 Uiso calc R H
C18 1 .6042(10) .0073(12) .6541(7) .046(3) Uani d U C
H18A 1 .6557(10) .0711(12) .6602(7) .055 Uiso calc R H
H18B 1 .6298(10) -.0626(12) .6321(7) .055 Uiso calc R H
C19 1 .5078(9) .0480(10) .6001(6) .035(2) Uani d U C
C20 1 .4209(9) -.0198(11) .5795(6) .038(2) Uani d U C
H20 1 .4232(9) -.0981(11) .5992(6) .046 Uiso calc R H
C21 1 .3329(9) .0196(11) .5329(6) .038(2) Uani d U C
H21 1 .2750(9) -.0310(11) .5212(6) .046 Uiso calc R H
C22 1 .3246(9) .1353(11) .5007(5) .037(2) Uani d U C
C23 1 .4098(8) .2050(10) .5194(5) .033(2) Uani d U C
H23 1 .4073(8) .2825(10) .4985(5) .040 Uiso calc R H
C24 1 .5004(8) .1638(10) .5689(6) .031(2) Uani d U C
H24 1 .5581(8) .2145(10) .5820(6) .037 Uiso calc R H
C25 1 .0836(10) .1255(12) .5555(7) .049(3) Uani d U C
C26 1 .0285(11) .0461(12) .5213(8) .056(4) Uani d U C
Sb 1 .58458(6) .57617(7) .69089(5) .0368(2) Uani d . Sb
F1 1 .5005(6) .4696(7) .6237(5) .066(2) Uani d . F
F2 1 .6693(7) .6780(8) .7597(5) .080(3) Uani d . F
F3 1 .4941(6) .5657(8) .7507(5) .073(3) Uani d . F
F4 1 .5123(6) .7020(7) .6381(5) .068(2) Uani d . F
F5 1 .6725(6) .5810(8) .6299(5) .071(2) Uani d . F
F6 1 .6552(5) .4465(6) .7427(5) .056(2) Uani d . F
C100 1 .3093(14) .1526(19) 1.0696(11) .096(6) Uiso d . C
H10C 1 .2994(14) .0896(19) 1.1047(11) .115 Uiso calc R H
H10D 1 .3270(14) .2270(19) 1.0992(11) .115 Uiso calc R H
Cl1 1 .4129(4) .1112(6) 1.0293(3) .111(2) Uani d . Cl
Cl2 1 .1965(3) .1730(4) .9970(2) .0769(12) Uani d . Cl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C22 C1 C2 . 114.1(10) ?
C3 C2 C1 . 115.6(10) ?
C4 C3 C8 . 116.1(10) ?
C4 C3 C2 . 123.8(10) ?
C8 C3 C2 . 120.1(10) ?
C3 C4 C5 . 121.6(10) ?
C3 C4 C25 . 117.8(10) ?
C5 C4 C25 . 120.5(10) ?
C6 C5 C4 . 122.3(10) ?
C5 C6 C7 . 117.3(10) ?
C5 C6 C9 . 120.7(11) ?
C7 C6 C9 . 121.9(10) ?
C8 C7 C6 . 120.8(10) ?
C7 C8 C3 . 121.9(10) ?
C6 C9 C10 . 113.2(10) ?
C11 C10 C9 . 113.4(10) ?
C12 C11 C16 . 118.1(10) ?
C12 C11 C10 . 120.3(10) ?
C16 C11 C10 . 121.5(10) ?
C11 C12 C13 . 120.5(10) ?
C12 C13 C14 . 123.2(10) ?
C13 C14 C15 . 115.9(10) ?
C13 C14 C17 . 122.2(10) ?
C15 C14 C17 . 121.9(10) ?
C16 C15 C14 . 120.4(9) ?
C15 C16 C11 . 121.6(10) ?
C14 C17 C18 . 115.2(10) ?
C19 C18 C17 . 113.4(10) ?
C20 C19 C24 . 116.2(10) ?
C20 C19 C18 . 123.5(11) ?
C24 C19 C18 . 120.3(11) ?
C21 C20 C19 . 123.1(11) ?
C20 C21 C22 . 121.4(12) ?
C23 C22 C21 . 117.2(10) ?
C23 C22 C1 . 122.2(11) ?
C21 C22 C1 . 120.6(11) ?
C22 C23 C24 . 120.9(10) ?
C23 C24 C19 . 121.3(11) ?
C26 C25 C4 . 177.6(13) y
C25 C26 C26 3_556 175(2) y
F4 Sb F5 . 90.4(4) ?
F4 Sb F2 . 91.4(4) ?
F5 Sb F2 . 90.0(4) ?
F4 Sb F6 . 178.5(3) ?
F5 Sb F6 . 89.8(3) ?
F2 Sb F6 . 90.1(4) ?
F4 Sb F3 . 90.5(4) ?
F5 Sb F3 . 177.8(4) ?
F2 Sb F3 . 92.0(4) ?
F6 Sb F3 . 89.3(3) ?
F4 Sb F1 . 90.4(4) ?
F5 Sb F1 . 90.5(4) ?
F2 Sb F1 . 178.2(4) ?
F6 Sb F1 . 88.2(4) ?
F3 Sb F1 . 87.5(4) ?
Cl2 C100 Cl1 . 110.4(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag C7 . 2.550(10) y
Ag C8 . 2.516(10) y
Ag C15 . 2.559(11) y
Ag C16 . 2.491(8) y
Ag C23 . 2.584(10) y
Ag C24 . 2.454(10) y
Ag F1 . 2.636(8) y
C1 C22 . 1.50(2) ?
C1 C2 . 1.51(2) ?
C2 C3 . 1.502(14) ?
C3 C4 . 1.38(2) ?
C3 C8 . 1.420(14) ?
C4 C5 . 1.39(2) ?
C4 C25 . 1.45(2) y
C5 C6 . 1.38(2) ?
C6 C7 . 1.390(15) ?
C6 C9 . 1.52(2) ?
C7 C8 . 1.385(14) ?
C9 C10 . 1.52(2) ?
C10 C11 . 1.517(15) ?
C11 C12 . 1.372(15) ?
C11 C16 . 1.393(14) ?
C12 C13 . 1.381(15) ?
C13 C14 . 1.388(14) ?
C14 C15 . 1.42(2) ?
C14 C17 . 1.47(2) ?
C15 C16 . 1.39(2) ?
C17 C18 . 1.53(2) ?
C18 C19 . 1.49(2) ?
C19 C20 . 1.37(2) ?
C19 C24 . 1.42(2) ?
C20 C21 . 1.34(2) ?
C21 C22 . 1.42(2) ?
C22 C23 . 1.37(2) ?
C23 C24 . 1.397(15) ?
C25 C26 . 1.22(2) y
C26 C26 3_556 1.40(3) y
Sb F4 . 1.842(7) ?
Sb F5 . 1.847(8) ?
Sb F2 . 1.854(9) ?
Sb F6 . 1.860(7) ?
Sb F3 . 1.861(8) ?
Sb F1 . 1.869(8) ?
C100 Cl2 . 1.75(2) ?
C100 Cl1 . 1.83(2) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
C22 C1 C2 C3 . -38.2(15)
C1 C2 C3 C4 . -66.5(15)
C1 C2 C3 C8 . 112.1(12)
C8 C3 C4 C5 . -0.8(16)
C2 C3 C4 C5 . 177.9(10)
C8 C3 C4 C25 . -177.9(10)
C2 C3 C4 C25 . 0.7(17)
C3 C4 C5 C6 . -0.7(17)
C25 C4 C5 C6 . 176.3(11)
C4 C5 C6 C7 . 1.8(16)
C4 C5 C6 C9 . -179.8(11)
C5 C6 C7 C8 . -1.4(15)
C9 C6 C7 C8 . -179.8(10)
C6 C7 C8 C3 . -0.1(15)
C4 C3 C8 C7 . 1.2(15)
C2 C3 C8 C7 . -177.5(10)
C5 C6 C9 C10 . 133.9(12)
C7 C6 C9 C10 . -47.7(16)
C6 C9 C10 C11 . -48.6(15)
C9 C10 C11 C12 . -56.9(14)
C9 C10 C11 C16 . 120.3(12)
C16 C11 C12 C13 . -2.3(15)
C10 C11 C12 C13 . 174.9(9)
C11 C12 C13 C14 . -1.3(16)
C12 C13 C14 C15 . 5.2(15)
C12 C13 C14 C17 . -175.9(10)
C13 C14 C15 C16 . -5.7(14)
C17 C14 C15 C16 . 175.5(9)
C14 C15 C16 C11 . 2.4(15)
C12 C11 C16 C15 . 1.8(14)
C10 C11 C16 C15 . -175.4(9)
C13 C14 C17 C18 . 132.6(11)
C15 C14 C17 C18 . -48.6(15)
C14 C17 C18 C19 . -48.3(16)
C17 C18 C19 C20 . -58.4(16)
C17 C18 C19 C24 . 119.1(12)
C24 C19 C20 C21 . -0.2(16)
C18 C19 C20 C21 . 177.3(11)
C19 C20 C21 C22 . 0.8(17)
C20 C21 C22 C23 . -0.2(16)
C20 C21 C22 C1 . 179.4(10)
C2 C1 C22 C23 . -59.8(15)
C2 C1 C22 C21 . 120.6(12)
C21 C22 C23 C24 . -0.8(15)
C1 C22 C23 C24 . 179.6(10)
C22 C23 C24 C19 . 1.4(15)
C20 C19 C24 C23 . -0.8(15)
C18 C19 C24 C23 . -178.4(10)
C3 C4 C25 C26 . 17.E1(10)
C5 C4 C25 C26 . -0.E1(4)
C4 C25 C26 C26 3_556 -13.E1(3)
