Two Novel Nitrogen-rich Metal-organic Nanotubes: Syntheses, Structures and Selective Adsorption toward Rare Earth
Zhong, Minli; Xia, Siyao; Liu, Sanmei; Jin, Caiju; Deng, Shengjun; Xiao, Weiming; Ding, Shunmin; Chen, Chao; Dalton Transactions  (2023) –; doi:10.1039/D3DT02606J

data_7714413
_publ_section_title
;
 Two Novel Nitrogen-rich Metal-organic Nanotubes: Syntheses, Structures
 and Selective Adsorption toward Rare Earth
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02606J
_journal_year                    2023
_chemical_formula_moiety         'C29 H26 N6 O5 Zn'
_chemical_formula_sum            'C29 H26 N6 O5 Zn'
_chemical_formula_weight         603.93
_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_date             2022-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-29 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   26.7528(12)
_cell_length_b                   26.7528(12)
_cell_length_c                   13.4196(12)
_cell_measurement_reflns_used    5129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.49
_cell_measurement_theta_min      2.32
_cell_volume                     8317.8(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            43031
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         0.879
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0492 before and 0.0401 after correction.
The Ratio of minimum to maximum transmission is 0.9181.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    0.723
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         9782
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0567
_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^)+(0.1096P)^2^+4.0346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.2004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6299
_reflns_number_total             9782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02606j2.cif
_cod_data_source_block           NCD-167
_cod_original_cell_volume        8317.8(11)
_cod_database_code               7714413
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-C19
 1.5 with sigma of 0.02
 C18-C19A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C19A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C19A) = Uanis(C19)
4. Others
 Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C18(H18A,H18B), C18(H18C,H18D)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C10(H10), C9(H9), C7(H7), C12(H12), C21(H21), C4(H4),
 C3(H3), C13(H13), C6(H6), C26(H26), C25(H25)
5.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C24(H24A,H24B,H24C), C19(H19A,H19B,H19C), C19A(H19D,H19E,
 H19F)
;
_shelx_res_checksum              4951
_shelx_fab_checksum              83033
_olex2_submission_special_instructions 'No special instructions were received'