#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:32:40 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180226 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/12/7111225.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7111225
loop_
_publ_author_name
'Bond, Andrew D.'
_publ_section_title
;
 C???H????? interactions in the low-temperature crystal structures of
 ??,??-unsaturated linear hydrocarbonsElectronic supplementary (ESI)
 information available: experimental details of crystal growth for 1???4,
 lattice-energy calculations for 1???4 and the n-alkanes, and definition
 and determination of the planar packing densities. See
 http://www.rsc.org/suppdata/cc/b2/b204261d/
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1664
_journal_paper_doi               10.1039/b204261d
_journal_year                    2002
_chemical_formula_moiety         'C8 H14'
_chemical_formula_sum            'C8 H14'
_chemical_formula_weight         110.19
_chemical_name_common            1,7-octadiene
_chemical_name_systematic        1,7-octadiene
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.510(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3210(16)
_cell_length_b                   4.9140(5)
_cell_length_c                   8.7545(15)
_cell_measurement_reflns_used    3760
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     395.47(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1752
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         5.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.051
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             124
_exptl_crystal_size_length       0.35
_exptl_crystal_size_rad          0.15
_refine_diff_density_max         0.104
_refine_diff_density_min         -0.120
_refine_diff_density_rms         0.019
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0694P)²+0.0419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                552
_reflns_number_total             620
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b204261dsup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7111225
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
C1 C 0.61378(14) 0.2388(3) 0.63859(16) 0.0563(5) Uani 1 1 d
H1A H 0.5655(17) 0.326(3) 0.7187(18) 0.067(4) Uiso 1 1 d
H1B H 0.5702(17) 0.264(3) 0.529(2) 0.071(4) Uiso 1 1 d
C2 C 0.72950(13) 0.0869(2) 0.67341(13) 0.0471(5) Uani 1 1 d
H2A H 0.7710(16) 0.068(3) 0.781(2) 0.060(4) Uiso 1 1 d
C3 C 0.80795(12) -0.0503(2) 0.55894(13) 0.0432(5) Uani 1 1 d
H3A H 0.7519(14) -0.037(2) 0.4548(17) 0.045(3) Uiso 1 1 d
H3B H 0.8172(16) -0.248(3) 0.5847(15) 0.059(4) Uiso 1 1 d
C4 C 0.96005(11) 0.0662(2) 0.55936(12) 0.0414(5) Uani 1 1 d
H4A H 0.9513(14) 0.263(3) 0.5376(15) 0.055(4) Uiso 1 1 d
H4B H 1.0163(15) 0.048(2) 0.6620(18) 0.049(3) Uiso 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0551(8) 0.0576(9) 0.0576(9) -0.0044(6) 0.0140(6) 0.0027(5)
C2 0.0504(8) 0.0489(8) 0.0422(8) 0.0014(4) 0.0085(5) -0.0031(5)
C3 0.0478(8) 0.0375(7) 0.0437(8) 0.0003(4) 0.0062(6) -0.0012(4)
C4 0.0469(8) 0.0348(7) 0.0415(8) -0.0015(4) 0.0043(6) 0.0000(4)
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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C2 C1 H1B 119.4(9) .
C2 C1 H1A 122.4(9) .
H1B C1 H1A 118.1(13) .
C1 C2 C3 125.30(11) .
C1 C2 H2A 118.0(9) .
C3 C2 H2A 116.7(9) .
C2 C3 C4 112.70(9) .
C2 C3 H3A 110.5(7) .
C4 C3 H3A 109.3(7) .
C2 C3 H3B 108.7(8) .
C4 C3 H3B 108.5(8) .
H3A C3 H3B 106.9(10) .
C4 C4 C3 113.40(11) 3_756
C4 C4 H4A 108.7(8) 3_756
C3 C4 H4A 108.6(8) .
C4 C4 H4B 110.1(8) 3_756
C3 C4 H4B 109.2(8) .
H4A C4 H4B 106.6(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.306(2) .
C1 H1B 0.98(2) .
C1 H1A 0.99(2) .
C2 C3 1.495(2) .
C2 H2A 0.96(2) .
C3 C4 1.528(2) .
C3 H3A 0.98(2) .
C3 H3B 1.00(2) .
C4 C4 1.521(2) 3_756
C4 H4A 0.99(2) .
C4 H4B 0.97(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
_geom_torsion_site_symmetry_4
C1 C2 C3 C4 112.96(14) .
C2 C3 C4 C4 -178.52(10) 3_756
