Engineering a pillar[5]arene-based supramolecular organic framework by a co-crystallization method.
Wang, Guo; Hu, Wei-Bo; Zhao, Xiao-Li; Liu, Yahu A.; Li, Jiu-Sheng; Jiang, Biao; Wen, Ke; Dalton transactions (Cambridge, England : 2003) 47 (2018) 5144–5148; doi:10.1039/C8DT00566D

data_7045774
_publ_section_title
;
 Engineering a pillar[5]arene-based supramolecular organic framework by a
 co-crystallization method.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5144
_journal_page_last               5148
_journal_paper_doi               10.1039/C8DT00566D
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C35 H30 O10, 2(C10 H8 N2)'
_chemical_formula_sum            'C55 H46 N4 O10'
_chemical_formula_weight         922.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-03-02 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                67.7639(17)
_cell_angle_beta                 67.4261(19)
_cell_angle_gamma                73.0486(18)
_cell_formula_units_Z            2
_cell_length_a                   15.3667(9)
_cell_length_b                   15.6328(9)
_cell_length_c                   15.7002(9)
_cell_measurement_reflns_used    4485
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      2.34
_cell_volume                     3176.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37662
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         1.457
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.965
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         11232
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0876P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6593
_reflns_number_total             11232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00566d2.cif
_cod_data_source_block           3070_0m_sq
_cod_depositor_comments          'Adding full bibliography for 7045774.cif.'
_cod_database_code               7045774
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C54-C55
 1.38 with sigma of 0.01
 N4-C55 \\sim N4-C55A
 with sigma of 0.02
 C53-C54 \\sim C53-C54A
 with sigma of 0.02
 C54-C55 \\sim C54A-C55A
 with sigma of 0.02
3. Rigid bond restraints
 O8, C26, O7, C23, C24, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=1-FVAR(1)
 Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C35(H35A,H35B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C6(H6A), C10(H10A), C13(H13), C17(H17), C20(H20), C24(H24), C27(H27),
  C31(H31), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40), C42(H42),
 C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51),
  C52(H52), C54(H54), C54A(H54A), C55(H55), C55A(H55A)
5.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3), O4(H4), O5(H5), O6(H6), O7(H7), O8(H8), O9(H9),
 O10(H10)
;
_shelx_res_checksum              47952
_shelx_fab_checksum              92791
_olex2_submission_special_instructions 'No special instructions were received'