Superphane: a new lantern-like receptor for encapsulation of a water dimer.
Li, Aimin; Xiong, Shenglun; Zhou, Wei; Zhai, Huijuan; Liu, Yuanchu; He, Qing; Chemical communications (Cambridge, England) 57 (2021) 4496–4499; doi:10.1039/d1cc01158h

data_7128156
_publ_section_title
;
 Superphane: a new lantern-like receptor for encapsulation of a water
 dimer.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4496
_journal_page_last               4499
_journal_paper_doi               10.1039/d1cc01158h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '2(H2 O), 2(C36 H30 N6)'
_chemical_formula_sum            'C72 H64 N12 O2'
_chemical_formula_weight         1129.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-04-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-08 deposited with the CCDC.	2021-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                77.7928(13)
_cell_angle_beta                 73.9712(16)
_cell_angle_gamma                70.0209(17)
_cell_formula_units_Z            2
_cell_length_a                   12.8370(3)
_cell_length_b                   13.5455(2)
_cell_length_c                   19.9735(3)
_cell_measurement_reflns_used    30226
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.9650
_cell_measurement_theta_min      2.3130
_cell_volume                     3110.67(11)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77364
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.962
_diffrn_reflns_theta_min         2.321
_exptl_absorpt_coefficient_mu    0.591
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         13186
_refine_ls_number_restraints     1691
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+4.3266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11132
_reflns_number_total             13186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01158h2.cif
_cod_data_source_block           superphane-2H2O
_cod_depositor_comments          'Adding full bibliography for 7128156.cif.'
_cod_original_cell_volume        3110.68(10)
_cod_database_code               7128156
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 H2AB-N11
 2.3 with sigma of 0.01
 N8-C45 \\sim N8A-C45A \\sim N7-C38 \\sim N7A-C38A
 with sigma of 0.01
 C37-N7 \\sim C37-N7A
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O2) = Uanis(O2A)
Uanis(O1) = Uanis(O1A)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(H46C)=Sof(H46D)=Sof(N8A)=Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=
 Sof(C45A)=Sof(H45A)=Sof(C39A)=Sof(C44A)=Sof(H44A)=Sof(C42A)=Sof(H42A)=1-FVAR(1)
 Sof(H46A)=Sof(H46B)=Sof(N8)=Sof(C42)=Sof(H42)=Sof(C44)=Sof(H44)=Sof(C39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C45)=Sof(H45)=FVAR(1)
 Sof(H37C)=Sof(H37D)=Sof(N7A)=Sof(C38A)=Sof(H38A)=1-FVAR(2)
 Sof(H37A)=Sof(H37B)=Sof(N7)=Sof(C38)=Sof(H38)=FVAR(2)
 Sof(N4)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(C19A)=
 Sof(H19A)=Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=Sof(C16A)=Sof(H16A)=1-FVAR(3)
 Sof(N4A)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20A)=Sof(H20B)=FVAR(3)
 Fixed Sof: O2(0.5) H2A(0.5) H2B(0.5) O2A(0.5) H2AA(0.5) H2AB(0.5) O1(0.5)
 H1C(0.5) H1D(0.5) O1A(0.5) H1AA(0.5) H1AB(0.5)
 Fixed X: O2(0.10617) O1(0.570455) O1A(0.4295)
 Fixed Y: O2(0.482886) O2A(0.5171) O1(0.9188) O1A(1.081203)
 Fixed Z: O2(0.510406) O2A(0.489573) O1(0.0356)
5.a Riding coordinates:
 O2(H2A,H2B), O2A(H2AA,H2AB), O1(H1C,H1D), O1A(H1AA,H1AB)
5.b Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C11(H11A,H11B), C46(H46C,H46D), C46(H46A,H46B), C1(H1A,H1B),
 C32(H32A,H32B), C10(H10A,H10B), C59(H59A,H59B), C37(H37A,H37B), C37(H37C,H37D),
  C68(H68A,H68B), C49(H49A,H49B), C23(H23A,H23B), C20(H20A,H20B), C20A(H20C,
 H20D)
5.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C60(H60), C26(H26), C64(H64), C28(H28), C31(H31), C53(H53), C6(H6),
 C8(H8), C62(H62), C30(H30), C52(H52), C4(H4), C12(H12), C57(H57), C50(H50),
 C56(H56), C54(H54), C9(H9), C67(H67), C5(H5), C27(H27), C2(H2), C63(H63),
 C66(H66), C18(H18), C14(H14), C15(H15), C16(H16), C42(H42), C44(H44), C40(H40),
  C41(H41), C45(H45), C19(H19), C38(H38), C41A(H41A), C18A(H18A), C40A(H40A),
 C45A(H45A), C44A(H44A), C19A(H19A), C42A(H42A), C15A(H15A), C14A(H14A),
 C16A(H16A), C38A(H38A)
5.d Fitted hexagon refined as free rotating group:
 C17(C18,C13,C14,C15,C16), C42(C43,C44,C39,C40,C41)
;
_shelx_res_checksum              4426
_shelx_hkl_checksum              76638
_shelx_fab_checksum              52455
_olex2_submission_special_instructions 'No special instructions were received'