#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/78/2007854.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_2007854
loop_
_publ_author_name
'Boese, Roland'
'Roth, Wolfgang R.'
'Bläser, Dieter'
'Latz, Rüdiger'
'Bäumen, Anja'
_publ_section_title
;
 (E)-3,4-Diisopropyl-2,5-dimethylhex-3-ene at 125K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800055
_journal_paper_doi               10.1107/S0108270198099247
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C16 H32'
_chemical_formula_sum            'C16 H32'
_chemical_formula_weight         224.42
_chemical_name_systematic
;
E-2,5-Bis(dimethyl)-3,4-diisopropyl-hexa-3-ene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.359(13)
_cell_angle_beta                 83.302(13)
_cell_angle_gamma                74.220(12)
_cell_formula_units_Z            2
_cell_length_a                   6.4252(9)
_cell_length_b                   8.6755(14)
_cell_length_c                   14.856(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     762.8(2)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1987)'
_computing_data_reduction        'XPLAT-VMS in P3'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-PLUS (Sheldrick, 1984)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nicolet R3m/V four circle'
_diffrn_measurement_method       'Wyckoff scan mode'
_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  0.014
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6157
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       quader
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
' w = 1/[σ²(Fo²)+(0.0588P)²+0.1299P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                3275
_reflns_number_total             4415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qa0056.cif
_cod_data_source_block           trans
_cod_database_code               2007854
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.9617(2) 0.72376(17) 0.07632(8) 0.0260(3) Uani d . 1 . . C
H1A 0.854(3) 0.822(2) 0.0466(13) 0.050(5) Uiso d . 1 . . H
H1B 1.018(3) 0.669(2) 0.0272(12) 0.043(5) Uiso d . 1 . . H
H1C 1.073(3) 0.766(3) 0.0933(14) 0.064(6) Uiso d . 1 . . H
C2 0.87816(18) 0.60224(13) 0.16207(8) 0.0189(2) Uani d . 1 . . C
C3 0.81790(16) 0.67334(12) 0.25076(7) 0.0149(2) Uani d . 1 . . C
C4 0.69091(16) 0.82948(12) 0.24747(7) 0.01407(19) Uani d . 1 . . C
C5 0.65209(17) 0.90781(13) 0.33323(7) 0.0166(2) Uani d . 1 . . C
C6 0.48881(19) 0.83625(17) 0.40723(8) 0.0237(2) Uani d . 1 . . C
H6A 0.530(3) 0.714(2) 0.4327(12) 0.040(4) Uiso d . 1 . . H
H6B 0.345(3) 0.868(2) 0.3796(11) 0.038(4) Uiso d . 1 . . H
H6C 0.477(3) 0.883(2) 0.4600(12) 0.041(5) Uiso d . 1 . . H
C7 0.6863(2) 0.54929(16) 0.13672(9) 0.0258(3) Uani d . 1 . . C
H7A 0.549(2) 0.6393(19) 0.1267(10) 0.030(4) Uiso d . 1 . . H
H7B 0.646(3) 0.460(2) 0.1879(12) 0.036(4) Uiso d . 1 . . H
H7C 0.729(3) 0.505(2) 0.0804(12) 0.041(5) Uiso d . 1 . . H
C8 1.0696(2) 0.44525(17) 0.17723(10) 0.0295(3) Uani d . 1 . . C
H8A 1.040(3) 0.353(2) 0.2291(12) 0.042(5) Uiso d . 1 . . H
H8B 1.201(3) 0.4717(19) 0.1869(11) 0.032(4) Uiso d . 1 . . H
H8C 1.090(3) 0.4067(19) 0.1196(11) 0.034(4) Uiso d . 1 . . H
C9 0.5566(2) 1.09822(15) 0.30485(10) 0.0275(3) Uani d . 1 . . C
H9A 0.418(3) 1.133(2) 0.2750(12) 0.039(4) Uiso d . 1 . . H
H9B 0.663(3) 1.1570(19) 0.2633(11) 0.032(4) Uiso d . 1 . . H
H9C 0.532(3) 1.1363(19) 0.3628(12) 0.035(4) Uiso d . 1 . . H
C10 0.86476(19) 0.89176(16) 0.37867(9) 0.0223(2) Uani d . 1 . . C
H10A 0.942(3) 0.779(2) 0.4098(12) 0.040(4) Uiso d . 1 . . H
H10B 0.833(3) 0.958(2) 0.4245(12) 0.044(5) Uiso d . 1 . . H
H10C 0.965(3) 0.938(2) 0.3319(14) 0.053(5) Uiso d . 1 . . H
C11 0.7860(2) 0.40616(15) 0.37723(9) 0.0263(3) Uani d . 1 . . C
H11A 0.627(3) 0.443(2) 0.3715(12) 0.040(4) Uiso d . 1 . . H
H11B 0.809(3) 0.347(2) 0.4460(12) 0.041(4) Uiso d . 1 . . H
H11C 0.841(3) 0.323(2) 0.3406(12) 0.036(4) Uiso d . 1 . . H
C12 1.13574(19) 0.49666(15) 0.36387(9) 0.0238(2) Uani d . 1 . . C
H12A 1.215(3) 0.582(2) 0.3301(12) 0.038(4) Uiso d . 1 . . H
H12B 1.206(3) 0.397(2) 0.3453(12) 0.038(4) Uiso d . 1 . . H
H12C 1.157(2) 0.4746(19) 0.4314(11) 0.030(4) Uiso d . 1 . . H
C13 0.89133(17) 0.55384(13) 0.34669(7) 0.0175(2) Uani d . 1 . . C
H13 0.830(2) 0.6140(16) 0.3916(9) 0.014(3) Uiso d . 1 . . H
C14 0.56212(17) 0.93026(13) 0.15917(7) 0.0170(2) Uani d . 1 . . C
H14 0.597(2) 0.8585(16) 0.1180(9) 0.015(3) Uiso d . 1 . . H
C15 0.31614(19) 0.95320(16) 0.17700(9) 0.0235(2) Uani d . 1 . . C
H15A 0.277(2) 0.846(2) 0.2094(11) 0.033(4) Uiso d . 1 . . H
H15B 0.241(3) 1.000(2) 0.1158(12) 0.040(4) Uiso d . 1 . . H
H15C 0.252(2) 1.0286(19) 0.2163(11) 0.032(4) Uiso d . 1 . . H
C16 0.6170(2) 1.09383(15) 0.10117(9) 0.0258(3) Uani d . 1 . . C
H16A 0.773(3) 1.088(2) 0.1023(12) 0.043(5) Uiso d . 1 . . H
H16B 0.535(3) 1.196(2) 0.1225(11) 0.034(4) Uiso d . 1 . . H
H16C 0.590(3) 1.112(2) 0.0344(12) 0.037(4) Uiso d . 1 . . H
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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 0 -2
3 2 3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C7 C2 C8 105.57(10)
C7 C2 C1 111.38(10)
C8 C2 C1 102.33(10)
C7 C2 C3 111.01(9)
C8 C2 C3 113.31(9)
C1 C2 C3 112.75(9)
C4 C3 C13 119.12(9)
C4 C3 C2 123.39(9)
C13 C3 C2 117.28(9)
C3 C4 C14 119.34(9)
C3 C4 C5 123.35(9)
C14 C4 C5 117.09(8)
C6 C5 C9 105.65(10)
C6 C5 C10 111.23(9)
C9 C5 C10 101.93(9)
C6 C5 C4 111.42(9)
C9 C5 C4 113.09(9)
C10 C5 C4 112.95(9)
C11 C13 C3 113.26(9)
C11 C13 C12 111.31(9)
C3 C13 C12 117.86(9)
C15 C14 C4 112.87(9)
C15 C14 C16 111.37(9)
C4 C14 C16 118.22(9)
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
C1 C2 . 1.5495(17) ?
C2 C7 . 1.5454(16) ?
C2 C8 . 1.5482(16) ?
C2 C3 . 1.5758(15) ?
C3 C4 . 1.3686(14) ?
C3 C13 . 1.5405(14) ?
C4 C14 . 1.5405(14) ?
C4 C5 . 1.5738(14) ?
C5 C6 . 1.5456(16) ?
C5 C9 . 1.5470(16) ?
C5 C10 . 1.5493(15) ?
C11 C13 . 1.5403(16) ?
C12 C13 . 1.5410(16) ?
C14 C15 . 1.5392(16) ?
C14 C16 . 1.5432(16) ?
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
C7 C2 C3 C4 -77.02(13)
C8 C2 C3 C4 164.40(11)
C1 C2 C3 C4 48.75(14)
C7 C2 C3 C13 97.67(11)
C8 C2 C3 C13 -20.92(14)
C1 C2 C3 C13 -136.56(10)
C13 C3 C4 C14 -161.98(9)
C2 C3 C4 C14 12.61(15)
C13 C3 C4 C5 12.51(15)
C2 C3 C4 C5 -172.90(9)
C3 C4 C5 C6 -76.81(13)
C14 C4 C5 C6 97.80(11)
C3 C4 C5 C9 164.36(10)
C14 C4 C5 C9 -21.04(13)
C3 C4 C5 C10 49.24(14)
C14 C4 C5 C10 -136.15(10)
C4 C3 C13 C11 111.16(11)
C2 C3 C13 C11 -63.77(12)
C4 C3 C13 C12 -116.42(11)
C2 C3 C13 C12 68.66(13)
C3 C4 C14 C15 110.86(11)
C5 C4 C14 C15 -63.97(12)
C3 C4 C14 C16 -116.67(11)
C5 C4 C14 C16 68.50(13)
