Metal‒organic tube or layered assembly: reversible sheet-to-tube transformation and adaptive recognition
Tian, Jiayue; Liu, Luyao; Zhou, Kang; Hong, Zixiao; Chen, Qihui; Jiang, Feilong; Yuan, Daqiang; Sun, Qingfu; Hong, Maochun; Chemical Science 11 (2020) 9818–9826; doi:10.1039/D0SC01176B

data_1558835
_publ_section_title
;
 Metal--organic tube or layered assembly: reversible sheet-to-tube
 transformation and adaptive recognition
;
_journal_issue                   36
_journal_name_full               'Chemical Science'
_journal_page_first              9818
_journal_page_last               9826
_journal_paper_doi               10.1039/D0SC01176B
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C40 H42 Br6 N6 O6 Zn3, 4(C6 H12 N2 O)'
_chemical_formula_sum            'C64 H90 Br6 N14 O10 Zn3'
_chemical_formula_weight         1891.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-29 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5576(6)
_cell_length_b                   13.6347(6)
_cell_length_c                   35.0720(16)
_cell_measurement_reflns_used    22743
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5631
_cell_measurement_theta_min      2.0202
_cell_volume                     7917.8(6)
_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      173.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            55963
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.257
_exptl_absorpt_coefficient_mu    3.990
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             3808
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.428(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         15194
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0714P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1386
_reflns_Friedel_coverage         0.967
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                13375
_reflns_number_total             15194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01176b2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 1558835--1558840.cif.'
_cod_database_code               1558835
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5
 0.5
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C26(H26a,H26b), C9(H9a,H9b), C6(H6a,H6b), C29(H29a,H29b), C35(H35a,H35b),
 C15(H15a,H15b), C62(H62a,H62b), C63(H63a,H63b), C51(H51a,H51b), C64(H64a,H64b),
  C52(H52a,H52b), C50(H50a,H50b), C44(H44a,H44b), C46(H46a,H46b), C57(H57a,
 H57b), C56(H56a,H56b), C58(H58a,H58b), C45(H45a,H45b)
3.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C3(H3), C33(H33), C18(H18), C12(H12), C11(H11), C2(H2), C19(H19),
 C37(H37), C38(H38), C17(H17), C31(H31), C24(H24), C22(H22), C21(H21), C13(H13),
  C32(H32), C23(H23), C39(H39), C14(H14), C1(H1), C20(H20), C4(H4), C40(H40)
3.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C28(H28a,H28b,H28c), C41(H41a,H41b,H41c), C59(H59a,H59b,
 H59c), C61(H61a,H61b,H61c), C55(H55a,H55b,H55c), C53(H53a,H53b,H53c), C47(H47a,
 H47b,H47c), C49(H49a,H49b,H49c), C43(H43a,H43b,H43c)
;
_shelx_res_checksum              9240
_olex2_submission_special_instructions 'No special instructions were received'