#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/20/2232070.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_2232070
loop_
_publ_author_name
'Amimoto, Kiichi'
_publ_section_title
;
 1,4-Bis(1,1-dimethylpropyl)-2,5-dimethoxybenzene
;
_journal_coeditor_code           TK2787
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2708
_journal_paper_doi               10.1107/S160053681103772X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H30 O2'
_chemical_formula_moiety         'C18 H30 O2'
_chemical_formula_sum            'C18 H30 O2'
_chemical_formula_weight         278.42
_chemical_name_systematic
;
1,4-Bis(1,1-dimethylpropyl)-2,5-dimethoxybenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.120(5)
_cell_angle_beta                 105.950(5)
_cell_angle_gamma                108.460(5)
_cell_formula_units_Z            1
_cell_length_a                   6.456(5)
_cell_length_b                   6.551(5)
_cell_length_c                   10.800(5)
_cell_measurement_reflns_used    1654
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.8004
_cell_measurement_theta_min      3.3186
_cell_volume                     411.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material
'WinGX (Farrugia, 1999) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2473
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.9723
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             154
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0566P)²+0.1363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                1698
_reflns_number_total             1888
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2787.cif
_cod_data_source_block           I
_cod_database_code               2232070
_cod_database_fobs_code          2232070
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_occupancy
C C1 0.66045(17) 0.40800(16) 0.56010(10) 0.0142(2) Uani d 1
C C2 0.54020(18) 0.34722(16) 0.42749(10) 0.0146(2) Uani d 1
C C3 0.37620(17) 0.43475(16) 0.36311(10) 0.0134(2) Uani d 1
C C4 0.24450(18) 0.36052(16) 0.21713(10) 0.0149(2) Uani d 1
C C5 0.28316(19) 0.55446(18) 0.13993(10) 0.0186(2) Uani d 1
C C6 0.5309(2) 0.7013(2) 0.16805(13) 0.0273(3) Uani d 1
C C7 0.3162(2) 0.18507(18) 0.15790(11) 0.0199(3) Uani d 1
C C8 -0.01503(19) 0.25829(19) 0.19763(11) 0.0203(3) Uani d 1
C C9 0.8811(2) 0.17879(18) 0.54390(11) 0.0191(2) Uani d 1
O O1 0.81796(14) 0.31572(13) 0.62220(7) 0.0203(2) Uani d 1
H H2 0.574(3) 0.240(2) 0.3790(14) 0.025(4) Uiso d 1
H H5A 0.215(3) 0.492(2) 0.0462(15) 0.023(4) Uiso d 1
H H5B 0.196(2) 0.646(2) 0.1572(14) 0.021(3) Uiso d 1
H H6A 0.599(3) 0.782(3) 0.2639(17) 0.036(4) Uiso d 1
H H6B 0.635(3) 0.615(3) 0.1542(17) 0.037(4) Uiso d 1
H H6C 0.544(3) 0.819(3) 0.1069(16) 0.034(4) Uiso d 1
H H7A 0.226(3) 0.138(2) 0.0662(15) 0.025(4) Uiso d 1
H H7B 0.479(3) 0.238(3) 0.1626(16) 0.030(4) Uiso d 1
H H7C 0.286(2) 0.050(2) 0.2014(14) 0.023(3) Uiso d 1
H H8A -0.073(3) 0.360(2) 0.2338(14) 0.021(3) Uiso d 1
H H8B -0.046(3) 0.123(3) 0.2390(15) 0.028(4) Uiso d 1
H H8C -0.097(3) 0.216(2) 0.1031(15) 0.024(4) Uiso d 1
H H9A 0.744(3) 0.043(2) 0.5000(14) 0.024(4) Uiso d 1
H H9B 1.000(3) 0.144(2) 0.6036(15) 0.027(4) Uiso d 1
H H9C 0.940(2) 0.256(2) 0.4774(14) 0.021(3) Uiso d 1
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 C1 C2 . . 121.95(10)
O1 C1 C3 . 2_666 117.05(9)
C2 C1 C3 . 2_666 121.00(10)
C1 C2 C3 . . 122.99(10)
C1 C2 H2 . . 117.7(9)
C3 C2 H2 . . 119.3(9)
C2 C3 C1 . 2_666 116.02(10)
C2 C3 C4 . . 121.35(9)
C1 C3 C4 2_666 . 122.63(9)
C3 C4 C7 . . 111.63(9)
C3 C4 C8 . . 109.87(9)
C7 C4 C8 . . 106.83(9)
C3 C4 C5 . . 111.30(9)
C7 C4 C5 . . 108.72(10)
C8 C4 C5 . . 108.33(9)
C6 C5 C4 . . 115.63(10)
C6 C5 H5A . . 110.5(9)
C4 C5 H5A . . 106.6(9)
C6 C5 H5B . . 107.9(9)
C4 C5 H5B . . 109.7(9)
H5A C5 H5B . . 106.2(12)
C5 C6 H6A . . 111.1(10)
C5 C6 H6B . . 112.1(10)
H6A C6 H6B . . 107.7(13)
C5 C6 H6C . . 110.9(9)
H6A C6 H6C . . 107.8(13)
H6B C6 H6C . . 107.0(13)
C4 C7 H7A . . 109.6(9)
C4 C7 H7B . . 112.6(9)
H7A C7 H7B . . 107.7(13)
C4 C7 H7C . . 112.1(8)
H7A C7 H7C . . 106.2(12)
H7B C7 H7C . . 108.4(12)
C4 C8 H8A . . 111.4(9)
C4 C8 H8B . . 109.7(9)
H8A C8 H8B . . 110.2(13)
C4 C8 H8C . . 108.6(9)
H8A C8 H8C . . 108.9(12)
H8B C8 H8C . . 107.9(13)
O1 C9 H9A . . 109.7(9)
O1 C9 H9B . . 104.8(9)
H9A C9 H9B . . 111.0(12)
O1 C9 H9C . . 111.1(8)
H9A C9 H9C . . 110.1(12)
H9B C9 H9C . . 110.1(13)
C1 O1 C9 . . 118.00(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O1 . 1.3812(14)
C1 C2 . 1.3941(15)
C1 C3 2_666 1.4051(15)
C2 C3 . 1.3988(16)
C2 H2 . 0.963(15)
C3 C1 2_666 1.4051(15)
C3 C4 . 1.5371(15)
C4 C7 . 1.5376(16)
C4 C8 . 1.5428(19)
C4 C5 . 1.5494(17)
C5 C6 . 1.5172(19)
C5 H5A . 0.991(15)
C5 H5B . 0.985(15)
C6 H6A . 1.043(17)
C6 H6B . 1.037(17)
C6 H6C . 1.038(18)
C7 H7A . 0.976(15)
C7 H7B . 0.984(17)
C7 H7C . 1.012(16)
C8 H8A . 0.973(15)
C8 H8B . 1.003(17)
C8 H8C . 0.990(15)
C9 O1 . 1.4229(14)
C9 H9A . 1.014(16)
C9 H9B . 0.955(16)
C9 H9C . 0.992(15)
