#------------------------------------------------------------------------------
#$Date: 2022-10-05 03:43:26 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278349 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/89/7158912.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_7158912
loop_
_publ_author_name
'Liu, Qiuhua'
'Shen, Xiaorong'
'Dai, Ye'
'Zhang, Mengchen'
'Zhou, Zaichun'
_publ_section_title
;
 Porous Materials Formed by Four Self-construction Processes
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01530G
_journal_year                    2022
_chemical_compound_source        methanol/chloroform
_chemical_formula_moiety         'C28 H16 O8'
_chemical_formula_sum            'C28 H16 O8'
_chemical_formula_weight         480.41
_chemical_name_common            cyclomer-1
_chemical_name_systematic        1-dimer
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-08-22 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4769(15)
_cell_length_b                   8.5894(17)
_cell_length_c                   16.333(3)
_cell_measurement_reflns_used    2958
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8585
_cell_measurement_theta_min      2.6794
_cell_volume                     1048.7(4)
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10152
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+2.3263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                1899
_reflns_number_total             2473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ob01530g2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7158912
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.4665(2) 0.1322(2) 1.08452(10) 0.0164(4) Uani 1 1 d . . .
O2 O 0.2953(3) 0.1696(2) 1.19578(11) 0.0235(4) Uani 1 1 d . . .
O3 O 0.1760(3) 0.9115(2) 1.02759(10) 0.0191(4) Uani 1 1 d . . .
O4 O 0.1851(2) 0.8087(2) 0.90058(10) 0.0161(4) Uani 1 1 d . . .
C1 C 0.3384(3) 0.2074(3) 1.12801(14) 0.0144(5) Uani 1 1 d . . .
C2 C 0.2741(3) 0.3487(3) 1.08383(14) 0.0138(5) Uani 1 1 d . . .
C3 C 0.2024(3) 0.4670(3) 1.13174(14) 0.0163(5) Uani 1 1 d . . .
H3 H 0.1794 0.4490 1.1879 0.020 Uiso 1 1 calc R . .
C4 C 0.1653(3) 0.6099(3) 1.09702(14) 0.0161(5) Uani 1 1 d . . .
H4 H 0.1193 0.6915 1.1297 0.019 Uiso 1 1 calc R . .
C5 C 0.1950(3) 0.6355(3) 1.01405(14) 0.0136(5) Uani 1 1 d . . .
C6 C 0.2551(3) 0.5145(3) 0.96544(14) 0.0155(5) Uani 1 1 d . . .
H6 H 0.2678 0.5298 0.9083 0.019 Uiso 1 1 calc R . .
C7 C 0.2966(3) 0.3711(3) 1.00034(14) 0.0154(5) Uani 1 1 d . . .
H7 H 0.3400 0.2888 0.9674 0.019 Uiso 1 1 calc R . .
C8 C 0.1815(3) 0.7990(3) 0.98432(14) 0.0138(5) Uani 1 1 d . . .
C9 C 0.2472(3) 0.9511(3) 0.87017(13) 0.0145(5) Uani 1 1 d . . .
C10 C 0.1316(3) 1.0545(3) 0.83160(14) 0.0174(5) Uani 1 1 d . . .
H10 H 0.0064 1.0355 0.8297 0.021 Uiso 1 1 calc R . .
C11 C 0.2029(4) 1.1873(3) 0.79552(14) 0.0185(5) Uani 1 1 d . . .
H11 H 0.1257 1.2591 0.7681 0.022 Uiso 1 1 calc R . .
C12 C 0.3857(4) 1.2153(3) 0.79946(14) 0.0184(5) Uani 1 1 d . . .
H12 H 0.4329 1.3061 0.7748 0.022 Uiso 1 1 calc R . .
C13 C 0.4996(3) 1.1115(3) 0.83913(14) 0.0165(5) Uani 1 1 d . . .
H13 H 0.6245 1.1313 0.8425 0.020 Uiso 1 1 calc R . .
C14 C 0.4295(3) 0.9792(3) 0.87369(13) 0.0143(5) 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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C14 117.21(18) . 3_667 ?
C8 O4 C9 114.85(18) . . ?
O2 C1 O1 123.7(2) . . ?
O2 C1 C2 125.2(2) . . ?
O1 C1 C2 110.90(19) . . ?
C7 C2 C3 120.4(2) . . ?
C7 C2 C1 122.9(2) . . ?
C3 C2 C1 116.5(2) . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 C8 122.7(2) . . ?
C4 C5 C8 117.0(2) . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 119.6(2) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
O3 C8 O4 122.7(2) . . ?
O3 C8 C5 124.9(2) . . ?
O4 C8 C5 112.35(19) . . ?
C10 C9 C14 120.8(2) . . ?
C10 C9 O4 120.9(2) . . ?
C14 C9 O4 118.0(2) . . ?
C9 C10 C11 118.5(2) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C9 120.6(2) . . ?
C13 C14 O1 123.4(2) . 3_667 ?
C9 C14 O1 115.9(2) . 3_667 ?
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 1.367(3) . ?
O1 C14 1.401(3) 3_667 ?
O2 C1 1.204(3) . ?
O3 C8 1.199(3) . ?
O4 C8 1.371(3) . ?
O4 C9 1.403(3) . ?
C1 C2 1.487(3) . ?
C2 C7 1.391(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 C8 1.489(3) . ?
C6 C7 1.390(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.381(3) . ?
C9 C14 1.384(4) . ?
C10 C11 1.395(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(3) . ?
C13 H13 0.9500 . ?
C14 O1 1.401(3) 3_667 ?
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
C14 O1 C1 O2 -10.0(4) 3_667 . . . ?
C14 O1 C1 C2 164.7(2) 3_667 . . . ?
O2 C1 C2 C7 -166.0(3) . . . . ?
O1 C1 C2 C7 19.5(3) . . . . ?
O2 C1 C2 C3 19.5(4) . . . . ?
O1 C1 C2 C3 -155.0(2) . . . . ?
C7 C2 C3 C4 -4.4(4) . . . . ?
C1 C2 C3 C4 170.2(2) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C4 C5 C6 2.7(4) . . . . ?
C3 C4 C5 C8 -169.9(2) . . . . ?
C4 C5 C6 C7 -4.1(4) . . . . ?
C8 C5 C6 C7 168.0(2) . . . . ?
C5 C6 C7 C2 1.3(4) . . . . ?
C3 C2 C7 C6 3.0(4) . . . . ?
C1 C2 C7 C6 -171.3(2) . . . . ?
C9 O4 C8 O3 22.4(3) . . . . ?
C9 O4 C8 C5 -154.5(2) . . . . ?
C6 C5 C8 O3 -159.7(2) . . . . ?
C4 C5 C8 O3 12.6(4) . . . . ?
C6 C5 C8 O4 17.2(3) . . . . ?
C4 C5 C8 O4 -170.5(2) . . . . ?
C8 O4 C9 C10 -108.9(2) . . . . ?
C8 O4 C9 C14 76.4(3) . . . . ?
C14 C9 C10 C11 0.6(3) . . . . ?
O4 C9 C10 C11 -173.9(2) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C12 C13 C14 C9 -1.1(3) . . . . ?
C12 C13 C14 O1 -179.6(2) . . . 3_667 ?
C10 C9 C14 C13 0.4(3) . . . . ?
O4 C9 C14 C13 175.0(2) . . . . ?
C10 C9 C14 O1 179.0(2) . . . 3_667 ?
O4 C9 C14 O1 -6.4(3) . . . 3_667 ?
