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/
Bond, Andrew D.; Chemical Communications  (2002) 1664–; doi:10.1039/b204261d

data_7111225
_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 \w and \f 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/[\s^2^(Fo^2^)+(0.0694P)^2^+0.0419P] where P=(Fo^2^+2Fc^2^)/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     >2\s(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