#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:15:44 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/84/7128481.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_7128481
loop_
_publ_author_name
'Hirohata, Tomoki'
'Shida, Naoki'
'Uekusa, Hidehiro'
'Yasuda, Nobuhiro'
'Nishihara, Hirotomo'
'Ogoshi, Tomoki'
'Tomita, Ikuyoshi'
'Inagi, Shinsuke'
_publ_section_title
;
 Pillar[6]quinone: facile synthesis, crystal structures and
 electrochemical properties.
;
_journal_issue                   52
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6360
_journal_page_last               6363
_journal_paper_doi               10.1039/d1cc02413b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C42 H24 O12'
_chemical_formula_sum            'C42 H24 O12'
_chemical_formula_weight         720.61
_chemical_melting_point          ?
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-07 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   14.2829(6)
_cell_length_b                   14.2829(6)
_cell_length_c                   5.2532(3)
_cell_measurement_reflns_used    3934
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.223
_cell_measurement_theta_min      1.878
_cell_volume                     928.08(8)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_source         'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.81078
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3934
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        29.109
_diffrn_reflns_theta_max         29.223
_diffrn_reflns_theta_min         1.878
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.3038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.022
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.64(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1511P)²+0.0593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2377
_refine_ls_wR_factor_ref         0.2585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                775
_reflns_number_total             1111
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02413b2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128481.cif.
;
_cod_original_cell_volume        928.08(10)
_cod_database_code               7128481
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.997
_shelx_estimated_absorpt_t_max   0.999
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.12391(17) 0.50254(17) 0.8849(4) 0.0876(10) Uani 1 1 d . . . . .
O2 O -0.06101(19) 0.2312(2) 0.1218(5) 0.1071(11) Uani 1 1 d . . . . .
C1 C 0.1456(2) 0.4113(2) 0.5386(5) 0.0649(9) Uani 1 1 d . . . . .
C2 C 0.0807(2) 0.4377(2) 0.7078(6) 0.0670(10) Uani 1 1 d . . . . .
C3 C -0.0352(2) 0.3870(2) 0.6626(6) 0.0714(10) Uani 1 1 d . . . . .
H3 H -0.076243 0.403822 0.770745 0.086 Uiso 1 1 calc R U . . .
C4 C -0.0842(2) 0.31857(19) 0.4751(6) 0.0681(10) Uani 1 1 d . . . . .
C5 C -0.0196(2) 0.2916(2) 0.3026(6) 0.0712(10) Uani 1 1 d . . . . .
C6 C 0.0966(2) 0.3410(3) 0.3516(6) 0.0749(11) Uani 1 1 d . . . . .
H6 H 0.137453 0.322334 0.247835 0.090 Uiso 1 1 calc R U . . .
C7 C 0.2667(2) 0.4697(2) 0.5847(8) 0.0872(12) Uani 1 1 d . . . . .
H7A H 0.300532 0.534656 0.481270 0.105 Uiso 1 1 calc R U . . .
H7B H 0.280473 0.491784 0.761770 0.105 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0022 '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 0.0146 0.0081 '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
C6 C1 C2 118.8(2) . . ?
C6 C1 C7 124.0(3) . . ?
C2 C1 C7 117.1(2) . . ?
O1 C2 C3 120.8(3) . . ?
O1 C2 C1 120.4(2) . . ?
C3 C2 C1 118.8(2) . . ?
C4 C3 C2 122.8(3) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 C7 124.9(3) . 6_556 ?
C5 C4 C7 116.2(3) . 6_556 ?
O2 C5 C6 120.6(3) . . ?
O2 C5 C4 121.2(3) . . ?
C6 C5 C4 118.2(3) . . ?
C1 C6 C5 122.5(3) . . ?
C1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C4 C7 C1 113.9(2) 5_556 . ?
C4 C7 H7A 108.8 5_556 . ?
C1 C7 H7A 108.8 . . ?
C4 C7 H7B 108.8 5_556 . ?
C1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
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 C2 1.238(3) . ?
O2 C5 1.219(3) . ?
C1 C6 1.327(4) . ?
C1 C2 1.463(4) . ?
C1 C7 1.518(4) . ?
C2 C3 1.457(4) . ?
C3 C4 1.316(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.475(4) . ?
C4 C7 1.507(4) 6_556 ?
C5 C6 1.465(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
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
C6 C1 C2 O1 179.6(3) . . . . ?
C7 C1 C2 O1 -2.2(4) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
C7 C1 C2 C3 177.2(3) . . . . ?
O1 C2 C3 C4 179.3(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C4 C7 -178.0(2) . . . 6_556 ?
C3 C4 C5 O2 -177.7(3) . . . . ?
C7 C4 C5 O2 0.5(4) 6_556 . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C7 C4 C5 C6 179.4(3) 6_556 . . . ?
C2 C1 C6 C5 2.2(4) . . . . ?
C7 C1 C6 C5 -175.8(3) . . . . ?
O2 C5 C6 C1 176.5(3) . . . . ?
C4 C5 C6 C1 -2.4(4) . . . . ?
C6 C1 C7 C4 -35.1(5) . . . 5_556 ?
C2 C1 C7 C4 146.9(3) . . . 5_556 ?
