#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:32:40 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180226 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/12/7111228.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_7111228
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         'C10 H14'
_chemical_formula_sum            'C10 H14'
_chemical_formula_weight         134.21
_chemical_name_common            1,9-decadiyne
_chemical_name_systematic        1,9-decadiyne
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0832(3)
_cell_length_b                   5.9177(3)
_cell_length_c                   21.2692(11)
_cell_measurement_reflns_used    3764
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.00
_cell_volume                     891.53(7)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            2187
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         4.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             296
_exptl_crystal_size_length       0.35
_exptl_crystal_size_rad          0.15
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.028
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0642P)²+0.1037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                1003
_reflns_number_total             1273
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b204261dsup1.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7111228
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -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 1.07556(17) -0.09721(19) 0.69507(5) 0.0477(3) Uani 1 1 d
H1 H 1.119(2) -0.222(3) 0.7167(8) 0.075(4) Uiso 1 1 d
C2 C 1.01927(14) 0.06470(17) 0.66855(4) 0.0386(3) Uani 1 1 d
C3 C 0.95192(14) 0.26479(18) 0.63460(5) 0.0392(3) Uani 1 1 d
H3A H 0.9819(17) 0.411(2) 0.6601(6) 0.049(3) Uiso 1 1 d
H3B H 0.8119(19) 0.261(2) 0.6309(6) 0.053(3) Uiso 1 1 d
C4 C 1.03714(12) 0.28677(16) 0.56886(4) 0.0353(3) Uani 1 1 d
H4A H 1.1757(19) 0.3032(17) 0.5726(6) 0.047(3) Uiso 1 1 d
H4B H 1.0116(16) 0.1423(19) 0.5441(6) 0.047(3) Uiso 1 1 d
C5 C 0.95924(12) 0.48819(16) 0.53300(4) 0.0355(3) Uani 1 1 d
H5A H 0.9838(15) 0.6310(19) 0.5578(6) 0.043(3) Uiso 1 1 d
H5B H 0.8187(18) 0.4753(17) 0.5299(5) 0.043(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 0.0612(7) 0.0422(6) 0.0397(5) 0.0022(4) 0.0044(4) 0.0013(5)
C2 0.0442(5) 0.0400(5) 0.0317(4) -0.0040(4) 0.0035(3) -0.0032(4)
C3 0.0445(6) 0.0399(5) 0.0333(4) -0.0020(4) 0.0019(3) 0.0040(4)
C4 0.0365(5) 0.0380(5) 0.0313(4) -0.0020(4) 0.0001(3) 0.0025(3)
C5 0.0354(5) 0.0393(5) 0.0318(4) -0.0027(4) -0.0005(3) 0.0025(3)
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
_geom_angle_site_symmetry_3
C2 C1 H1 178.7(11) . .
C1 C2 C3 178.87(11) . .
C2 C3 C4 112.99(8) . .
C2 C3 H3A 110.4(7) . .
C4 C3 H3A 108.9(7) . .
C2 C3 H3B 110.1(7) . .
C4 C3 H3B 108.9(7) . .
H3A C3 H3B 105.3(10) . .
C5 C4 C3 112.50(7) . .
C5 C4 H4A 108.9(6) . .
C3 C4 H4A 109.0(7) . .
C5 C4 H4B 109.5(7) . .
C3 C4 H4B 109.3(7) . .
H4A C4 H4B 107.5(9) . .
C4 C5 C5 113.38(9) . 5_766
C4 C5 H5A 109.4(6) . .
C5 C5 H5A 109.7(7) 5_766 .
C4 C5 H5B 109.6(6) . .
C5 C5 H5B 108.9(7) 5_766 .
H5A C5 H5B 105.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.181(2) .
C1 H1 0.92(2) .
C2 C3 1.467(1) .
C3 C4 1.529(1) .
C3 H3A 1.04(1) .
C3 H3B 1.00(1) .
C4 C5 1.519(1) .
C4 H4A 0.99(1) .
C4 H4B 1.02(1) .
C5 C5 1.524(2) 5_766
C5 H5A 1.01(1) .
C5 H5B 1.00(1) .
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
C2 C3 C4 C5 177.24(8) .
C3 C4 C5 C5 -179.36(9) 5_766
