#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010429.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_2010429
loop_
_publ_author_name
'Overby, J.S.'
'Hanusa, T.P.'
_publ_section_title
;
 2,4,7,9-Tetra-tert-butyl-1,3,7,9-decatetraene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              313
_journal_page_last               315
_journal_paper_doi               10.1107/S0108270194006426
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C26 H46'
_chemical_formula_sum            'C26 H46'
_chemical_formula_weight         358.65
_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'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 94.370(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.559(2)
_cell_length_b                   12.464(2)
_cell_length_c                   10.478(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      10
_cell_volume                     1244.8(4)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2462
_diffrn_reflns_theta_max         25.05
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.049
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.12
_refine_ls_extinction_coef       ' refined second parameter, 1.3756E-6'
_refine_ls_extinction_method     'estimated from low-angle data'
_refine_ls_goodness_of_fit_obs   1.54
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     119
_refine_ls_number_reflns         789
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          789
_reflns_number_total             2320
_reflns_observed_criterion       F>3.00\s(F)
_cod_data_source_file            as1115.cif
_cod_data_source_block           as1115_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1244.7(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010429
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .0688(4) .2622(3) .9057(4)
C(2) .0727(4) .1914(3) .8127(4)
C(3) -.0500(4) .1218(3) .7789(3)
C(4) -.1148(3) .0522(3) .8493(3)
C(5) -.0685(3) .0294(3) .9904(3)
C(6) .1934(4) .1840(3) .7264(4)
C(7) .1471(5) .2352(4) .5972(4)
C(8) .3250(5) .2413(4) .7812(5)
C(9) .2331(4) .0679(4) .7049(4)
C(10) -.2425(4) -.0106(3) .7938(3)
C(11) -.3678(5) .0111(4) .8723(5)
C(12) -.2889(4) .0195(4) .6572(4)
C(13) -.2112(5) -.1298(4) .7972(5)
H(1) -.0130 .2686 .9514
H(2) .1477 .3067 .9272
H(3) -.0084 .1281 .6929
H(4) -.0596 .0959 1.0345
H(5) -.1389 -.0128 1.0255
H(6) .1285 .3093 .6092
H(7) .2196 .2275 .5407
H(8) .0645 .2007 .5617
H(9) .3580 .2082 .8594
H(10) .3953 .2369 .7220
H(11) .3038 .3144 .7962
H(12) .1529 .0294 .6711
H(13) .3040 .0648 .6463
H(14) .2672 .0368 .7840
H(15) -.3919 .0850 .8664
H(16) -.4454 -.0310 .8400
H(17) -.3439 -.0071 .9593
H(18) -.3148 .0931 .6537
H(19) -.2139 .0076 .6044
H(20) -.3670 -.0234 .6279
H(21) -.2932 -.1685 .7683
H(22) -.1382 -.1450 .7432
H(23) -.1825 -.1507 .8825
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
C(1) C(2) C(3) . 120.2(4) yes
C(1) C(2) C(6) . 123.1(4) yes
C(3) C(2) C(6) . 116.4(3) yes
C(2) C(3) C(4) . 130.3(3) yes
C(3) C(4) C(5) . 123.0(3) yes
C(3) C(4) C(10) . 121.2(3) yes
C(5) C(4) C(10) . 115.7(3) yes
C(4) C(5) C(5) 3_557 113.8(4) yes
C(2) C(6) C(7) . 108.6(3) yes
C(2) C(6) C(8) . 113.0(4) yes
C(2) C(6) C(9) . 110.8(3) yes
C(7) C(6) C(8) . 108.2(4) yes
C(7) C(6) C(9) . 109.0(4) yes
C(8) C(6) C(9) . 107.2(4) yes
C(4) C(10) C(11) . 109.9(3) yes
C(4) C(10) C(12) . 113.6(3) yes
C(4) C(10) C(13) . 110.0(3) yes
C(11) C(10) C(12) . 106.3(3) yes
C(11) C(10) C(13) . 108.8(4) yes
C(12) C(10) C(13) . 108.0(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) . . 1.318(5) yes
C(2) C(3) . . 1.479(5) yes
C(2) C(6) . . 1.523(5) yes
C(3) C(4) . . 1.323(4) yes
C(4) C(5) . . 1.537(5) yes
C(4) C(10) . . 1.528(5) yes
C(5) C(5) . 3_557 1.500(6) yes
C(6) C(7) . . 1.531(5) yes
C(6) C(8) . . 1.520(5) yes
C(6) C(9) . . 1.516(5) yes
C(10) C(11) . . 1.528(5) yes
C(10) C(12) . . 1.512(5) yes
C(10) C(13) . . 1.515(5) yes
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_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C(1) C(2) C(3) C(4) . . . -59.0(6) yes
C(1) C(2) C(6) C(7) . . . -103.0(5) yes
C(1) C(2) C(6) C(8) . . . 17.1(6) yes
C(1) C(2) C(6) C(9) . . . 137.3(4) yes
C(2) C(3) C(4) C(5) . . . -0.5(6) yes
C(2) C(3) C(4) C(10) . . . 179.2(4) yes
C(3) C(2) C(6) C(7) . . . 70.8(5) yes
C(3) C(2) C(6) C(8) . . . -169.2(3) yes
C(3) C(2) C(6) C(9) . . . -48.9(4) yes
C(3) C(4) C(5) C(5) . . 3_557 -69.7(6) yes
C(3) C(4) C(10) C(11) . . . -122.0(4) yes
C(3) C(4) C(10) C(12) . . . -3.1(5) yes
C(3) C(4) C(10) C(13) . . . 118.1(4) yes
C(4) C(3) C(2) C(6) . . . 127.1(4) yes
C(4) C(5) C(5) C(4) . 3_557 . 180 yes
C(5) C(4) C(10) C(11) . . . 57.7(4) yes
C(5) C(4) C(10) C(12) . . . 176.6(3) yes
C(5) C(4) C(10) C(13) . . . -62.2(4) yes
C(5) C(5) C(4) C(10) 3_557 . . -110.6(4) yes
