#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/25/8102538.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_8102538
loop_
_publ_author_name
'Guang-Ye Wang'
'Jing-Mei Lu'
'Shu-Yao Li'
'Jian Wei'
'Yu-Hong Gai'
_publ_section_title
;
 Crystal structure of
 (2E,6E)-2,6-bis(2,4-dimethylbenzylidene)cyclohexanone, C24H26O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              611
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C24 H26 O'
_chemical_formula_weight         330.45
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.800(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1262(7)
_cell_length_b                   19.3291(19)
_cell_length_c                   14.3727(15)
_cell_measurement_reflns_used    1644
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.500
_cell_measurement_theta_min      5.114
_cell_volume                     1937.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10563
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77515
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0040(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0868P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                2132
_reflns_number_total             3802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2750.cff
_cod_data_source_block
(2E,6E)-2,6-bis(2,4-dimethylbenzylidene)cyclohexanone
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8102538
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0668(4) 0.89271(9) 0.7551(2) 0.1030(12) Uani 1 1 d . . .
C1 C 0.1693(4) 0.89563(12) 0.6966(2) 0.0760(8) Uani 1 1 d . . .
C2 C 0.2213(3) 0.96405(11) 0.66084(16) 0.0575(6) Uani 1 1 d . . .
C3 C 0.1560(3) 1.02042(11) 0.69642(16) 0.0604(6) Uani 1 1 d . . .
H3 H 0.0822 1.0128 0.7418 0.072 Uiso 1 1 calc R . .
C4 C 0.2389(3) 0.83089(10) 0.65845(15) 0.0535(6) Uani 1 1 d . . .
C5 C 0.1853(3) 0.77088(10) 0.69015(15) 0.0549(6) Uani 1 1 d . . .
H5 H 0.1166 0.7740 0.7385 0.066 Uiso 1 1 calc R . .
C6 C 0.2198(3) 0.70068(10) 0.65941(14) 0.0468(5) Uani 1 1 d . . .
C7 C 0.2019(3) 0.68437(12) 0.56345(16) 0.0579(6) Uani 1 1 d . . .
H7 H 0.1781 0.7197 0.5186 0.070 Uiso 1 1 calc R . .
C8 C 0.2184(4) 0.61760(13) 0.53346(18) 0.0670(7) Uani 1 1 d . . .
H8 H 0.2048 0.6082 0.4690 0.080 Uiso 1 1 calc R . .
C9 C 0.2551(3) 0.56421(12) 0.5988(2) 0.0661(7) Uani 1 1 d . . .
C10 C 0.2748(3) 0.58002(11) 0.69313(18) 0.0596(6) Uani 1 1 d . . .
H10 H 0.3008 0.5444 0.7373 0.072 Uiso 1 1 calc R . .
C11 C 0.2578(3) 0.64653(11) 0.72566(15) 0.0486(5) Uani 1 1 d . . .
C12 C 0.1850(3) 1.09334(10) 0.67352(15) 0.0487(6) Uani 1 1 d . . .
C13 C 0.1634(3) 1.11576(11) 0.58003(16) 0.0534(6) Uani 1 1 d . . .
H13 H 0.1316 1.0839 0.5309 0.064 Uiso 1 1 calc R . .
C14 C 0.1882(3) 1.18425(12) 0.55857(16) 0.0570(6) Uani 1 1 d . . .
H14 H 0.1729 1.1979 0.4954 0.068 Uiso 1 1 calc R . .
C15 C 0.2354(3) 1.23287(11) 0.62997(17) 0.0566(6) Uani 1 1 d . . .
C16 C 0.2542(3) 1.21041(11) 0.72203(17) 0.0557(6) Uani 1 1 d . . .
H16 H 0.2854 1.2428 0.7706 0.067 Uiso 1 1 calc R . .
C17 C 0.2294(3) 1.14221(11) 0.74684(15) 0.0492(6) Uani 1 1 d . . .
C18 C 0.3509(3) 0.96525(11) 0.59060(17) 0.0589(6) Uani 1 1 d . . .
H18A H 0.4259 1.0075 0.5988 0.071 Uiso 1 1 calc R . .
H18B H 0.2739 0.9650 0.5266 0.071 Uiso 1 1 calc R . .
C19 C 0.4844(3) 0.90352(10) 0.60339(19) 0.0640(7) Uani 1 1 d . . .
H19A H 0.5677 0.9058 0.5579 0.077 Uiso 1 1 calc R . .
H19B H 0.5639 0.9040 0.6668 0.077 Uiso 1 1 calc R . .
C20 C 0.3685(3) 0.83770(11) 0.58873(16) 0.0586(6) Uani 1 1 d . . .
H20A H 0.2918 0.8371 0.5247 0.070 Uiso 1 1 calc R . .
H20B H 0.4548 0.7984 0.5954 0.070 Uiso 1 1 calc R . .
C21 C 0.2819(3) 0.65979(12) 0.83001(15) 0.0622(7) Uani 1 1 d . . .
H21A H 0.3052 0.6168 0.8639 0.093 Uiso 1 1 calc R . .
H21B H 0.1675 0.6807 0.8426 0.093 Uiso 1 1 calc R . .
H21C H 0.3886 0.6904 0.8504 0.093 Uiso 1 1 calc R . .
C22 C 0.2714(5) 0.49011(13) 0.5671(2) 0.1061(11) Uani 1 1 d . . .
H22A H 0.3992 0.4736 0.5908 0.159 Uiso 1 1 calc R . .
H22B H 0.2435 0.4881 0.4989 0.159 Uiso 1 1 calc R . .
H22C H 0.1817 0.4617 0.5913 0.159 Uiso 1 1 calc R . .
C23 C 0.2704(4) 1.30753(12) 0.6096(2) 0.0854(9) Uani 1 1 d . . .
H23A H 0.2088 1.3366 0.6486 0.128 Uiso 1 1 calc R . .
H23B H 0.2191 1.3172 0.5438 0.128 Uiso 1 1 calc R . .
H23C H 0.4058 1.3165 0.6234 0.128 Uiso 1 1 calc R . .
C24 C 0.2548(3) 1.12256(12) 0.84932(16) 0.0668(7) Uani 1 1 d . . .
H24A H 0.2998 1.1619 0.8884 0.100 Uiso 1 1 calc R . .
H24B H 0.3467 1.0857 0.8632 0.100 Uiso 1 1 calc R . .
H24C H 0.1343 1.1075 0.8621 0.100 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C4 120.3(2) . . ?
O1 C1 C2 120.2(2) . . ?
C4 C1 C2 119.5(2) . . ?
C3 C2 C1 117.6(2) . . ?
C3 C2 C18 124.0(2) . . ?
C1 C2 C18 118.38(19) . . ?
C2 C3 C12 128.6(2) . . ?
C2 C3 H3 115.7 . . ?
C12 C3 H3 115.7 . . ?
C5 C4 C1 117.7(2) . . ?
C5 C4 C20 124.33(19) . . ?
C1 C4 C20 117.92(18) . . ?
C4 C5 C6 128.9(2) . . ?
C4 C5 H5 115.6 . . ?
C6 C5 H5 115.6 . . ?
C7 C6 C11 117.9(2) . . ?
C7 C6 C5 121.40(19) . . ?
C11 C6 C5 120.50(19) . . ?
C8 C7 C6 121.7(2) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 120.3(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 118.2(2) . . ?
C10 C9 C22 120.7(3) . . ?
C8 C9 C22 121.1(3) . . ?
C9 C10 C11 123.0(2) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C6 118.8(2) . . ?
C10 C11 C21 119.9(2) . . ?
C6 C11 C21 121.26(19) . . ?
C13 C12 C17 118.66(19) . . ?
C13 C12 C3 121.5(2) . . ?
C17 C12 C3 119.8(2) . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 120.7(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 117.5(2) . . ?
C16 C15 C23 120.2(2) . . ?
C14 C15 C23 122.2(2) . . ?
C15 C16 C17 123.8(2) . . ?
C15 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C16 C17 C12 117.9(2) . . ?
C16 C17 C24 119.9(2) . . ?
C12 C17 C24 122.15(19) . . ?
C2 C18 C19 111.35(18) . . ?
C2 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C2 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 109.6(2) . . ?
C20 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C4 C20 C19 112.02(18) . . ?
C4 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C4 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C11 C21 H21A 109.5 . . ?
C11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C22 H22A 109.5 . . ?
C9 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C9 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.223(3) . ?
C1 C4 1.491(3) . ?
C1 C2 1.493(3) . ?
C2 C3 1.328(3) . ?
C2 C18 1.501(3) . ?
C3 C12 1.471(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.330(3) . ?
C4 C20 1.501(3) . ?
C5 C6 1.463(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(3) . ?
C6 C11 1.404(3) . ?
C7 C8 1.373(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.368(3) . ?
C9 C22 1.515(3) . ?
C10 C11 1.382(3) . ?
C10 H10 0.9300 . ?
C11 C21 1.496(3) . ?
C12 C13 1.390(3) . ?
C12 C17 1.402(3) . ?
C13 C14 1.379(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(3) . ?
C15 C23 1.503(3) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9300 . ?
C17 C24 1.496(3) . ?
C18 C19 1.514(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.508(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 1.4(5) . . . . ?
C4 C1 C2 C3 179.8(2) . . . . ?
O1 C1 C2 C18 178.7(3) . . . . ?
C4 C1 C2 C18 -2.9(4) . . . . ?
C1 C2 C3 C12 -179.7(2) . . . . ?
C18 C2 C3 C12 3.2(4) . . . . ?
O1 C1 C4 C5 0.2(4) . . . . ?
C2 C1 C4 C5 -178.2(2) . . . . ?
O1 C1 C4 C20 -178.4(3) . . . . ?
C2 C1 C4 C20 3.2(4) . . . . ?
C1 C4 C5 C6 174.6(2) . . . . ?
C20 C4 C5 C6 -6.9(4) . . . . ?
C4 C5 C6 C7 -42.0(4) . . . . ?
C4 C5 C6 C11 142.9(2) . . . . ?
C11 C6 C7 C8 0.7(3) . . . . ?
C5 C6 C7 C8 -174.5(2) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C7 C8 C9 C22 179.2(2) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C22 C9 C10 C11 -178.8(2) . . . . ?
C9 C10 C11 C6 -0.4(3) . . . . ?
C9 C10 C11 C21 -179.8(2) . . . . ?
C7 C6 C11 C10 -0.2(3) . . . . ?
C5 C6 C11 C10 175.01(19) . . . . ?
C7 C6 C11 C21 179.09(19) . . . . ?
C5 C6 C11 C21 -5.6(3) . . . . ?
C2 C3 C12 C13 45.9(4) . . . . ?
C2 C3 C12 C17 -136.2(3) . . . . ?
C17 C12 C13 C14 1.2(3) . . . . ?
C3 C12 C13 C14 179.1(2) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C13 C14 C15 C23 177.8(2) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C23 C15 C16 C17 -178.2(2) . . . . ?
C15 C16 C17 C12 0.9(3) . . . . ?
C15 C16 C17 C24 179.4(2) . . . . ?
C13 C12 C17 C16 -1.6(3) . . . . ?
C3 C12 C17 C16 -179.54(19) . . . . ?
C13 C12 C17 C24 179.89(19) . . . . ?
C3 C12 C17 C24 1.9(3) . . . . ?
C3 C2 C18 C19 148.4(2) . . . . ?
C1 C2 C18 C19 -28.7(3) . . . . ?
C2 C18 C19 C20 60.2(3) . . . . ?
C5 C4 C20 C19 -150.1(2) . . . . ?
C1 C4 C20 C19 28.4(3) . . . . ?
C18 C19 C20 C4 -60.3(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24667552
