#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:07:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180466 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/35/7213549.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7213549
loop_
_publ_author_name
'Iwase, Noriaki'
'Shigeno, Yuta'
'Wakabayashi, Takashi'
'Sato, Tomohiro'
'Tajima, Nobuo'
'Kuroda, Reiko'
'Imai, Yoshitane'
_publ_section_title
;
 Molecular recognition of a large bisphenol A derivative,
 α,α′-bis(4-hydroxyphenyl)-1,4-diisopropylbenzene, using
 p-benzoquinone derivatives
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              159
_journal_paper_doi               10.1039/c3ce41432a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C15 H15 O2'
_chemical_formula_weight         227.27
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                80.756(2)
_cell_angle_beta                 84.572(2)
_cell_angle_gamma                62.398(2)
_cell_formula_units_Z            2
_cell_length_a                   6.0892(7)
_cell_length_b                   6.5384(7)
_cell_length_c                   16.9014(18)
_cell_measurement_reflns_used    2091
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.44
_cell_volume                     588.42(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       ω-scans
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3660
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9672
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0627P)²+0.1676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2091
_reflns_number_total             2566
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce41432a.txt
_cod_data_source_block           imai102_1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213549
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_refinement_flags
C1 C 1.0781(3) 0.0870(2) 0.20871(8) 0.0148(3) Uani 1 1 d .
C2 C 0.9266(3) -0.0175(3) 0.23846(9) 0.0176(3) Uani 1 1 d .
H2 H 0.9420 -0.1475 0.2158 0.021 Uiso 1 1 calc R
C3 C 0.7546(3) 0.0637(3) 0.30018(9) 0.0188(3) Uani 1 1 d .
H3 H 0.6535 -0.0099 0.3194 0.023 Uiso 1 1 calc R
C4 C 0.7315(3) 0.2539(3) 0.33366(9) 0.0169(3) Uani 1 1 d .
C5 C 0.8850(3) 0.3556(3) 0.30709(9) 0.0177(3) Uani 1 1 d .
H5 H 0.8740 0.4815 0.3314 0.021 Uiso 1 1 calc R
C6 C 1.0555(3) 0.2729(3) 0.24467(9) 0.0168(3) Uani 1 1 d .
H6 H 1.1585 0.3451 0.2263 0.020 Uiso 1 1 calc R
C7 C 1.2634(3) -0.0105(3) 0.13999(9) 0.0164(3) Uani 1 1 d .
C8 C 1.4599(3) -0.2559(3) 0.17215(10) 0.0238(4) Uani 1 1 d .
H8A H 1.5400 -0.2472 0.2183 0.036 Uiso 1 1 calc R
H8B H 1.5847 -0.3200 0.1299 0.036 Uiso 1 1 calc R
H8C H 1.3803 -0.3568 0.1887 0.036 Uiso 1 1 calc R
C9 C 1.3992(3) 0.1360(3) 0.11016(9) 0.0227(4) Uani 1 1 d .
H9A H 1.2783 0.2949 0.0902 0.034 Uiso 1 1 calc R
H9B H 1.5164 0.0667 0.0668 0.034 Uiso 1 1 calc R
H9C H 1.4895 0.1400 0.1544 0.034 Uiso 1 1 calc R
C10 C 1.1250(3) -0.0101(3) 0.06850(8) 0.0148(3) Uani 1 1 d .
C11 C 1.1805(3) -0.2097(3) 0.03471(9) 0.0168(3) Uani 1 1 d .
H11 H 1.3041 -0.3558 0.0580 0.020 Uiso 1 1 calc R
C12 C 0.9413(3) 0.1992(3) 0.03243(9) 0.0178(3) Uani 1 1 d .
H12 H 0.8982 0.3385 0.0543 0.021 Uiso 1 1 calc R
O4 O 0.5553(2) 0.33288(19) 0.39329(6) 0.0222(3) Uani 1 1 d .
H4 H 0.5194 0.4716 0.3968 0.033 Uiso 1 1 calc R
C21 C 0.2141(3) 0.8887(3) 0.45046(9) 0.0183(3) Uani 1 1 d .
C22 C 0.0401(3) 0.7890(3) 0.47347(9) 0.0192(3) Uani 1 1 d .
H22 H 0.0694 0.6499 0.4540 0.023 Uiso 1 1 calc R
C23 C 0.1568(3) 1.1103(3) 0.47910(9) 0.0189(3) Uani 1 1 d .
H23 H 0.2618 1.1818 0.4635 0.023 Uiso 1 1 calc R
O21 O 0.4021(2) 0.79052(19) 0.40973(7) 0.0243(3) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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
C6 C1 C2 117.64(13) .
C6 C1 C7 123.27(13) .
C2 C1 C7 119.07(13) .
C3 C2 C1 121.72(14) .
C2 C3 C4 119.39(14) .
O4 C4 C5 122.27(13) .
O4 C4 C3 117.74(13) .
C5 C4 C3 119.99(13) .
C4 C5 C6 119.84(14) .
C1 C6 C5 121.36(14) .
C1 C7 C9 112.27(12) .
C1 C7 C10 109.54(11) .
C9 C7 C10 107.24(12) .
C1 C7 C8 107.77(12) .
C9 C7 C8 107.42(12) .
C10 C7 C8 112.65(12) .
C11 C10 C12 117.08(13) .
C11 C10 C7 123.22(13) .
C12 C10 C7 119.63(13) .
C12 C11 C10 121.23(14) 2_755
C11 C12 C10 121.68(13) 2_755
O21 C21 C23 120.71(14) .
O21 C21 C22 121.56(14) .
C23 C21 C22 117.73(13) .
C23 C22 C21 121.44(14) 2_576
C22 C23 C21 120.78(14) 2_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.390(2) .
C1 C2 1.399(2) .
C1 C7 1.5337(19) .
C2 C3 1.387(2) .
C3 C4 1.391(2) .
C4 O4 1.3722(17) .
C4 C5 1.385(2) .
C5 C6 1.393(2) .
C7 C9 1.535(2) .
C7 C10 1.5362(19) .
C7 C8 1.538(2) .
C10 C11 1.3918(19) .
C10 C12 1.392(2) .
C11 C12 1.389(2) 2_755
C12 C11 1.389(2) 2_755
C21 O21 1.2280(18) .
C21 C23 1.476(2) .
C21 C22 1.476(2) .
C22 C23 1.331(2) 2_576
C23 C22 1.331(2) 2_576
