Construction of 2,2':6',2''-terpyridine-modified porous organic polymers <i>via</i> building unit engineering: preferred and universal transition metal carrier and catalytic application.
Li, Zhengguang; Li, Yaqin; Liu, Yongxin; Li, Kaixiu; Fu, Fan; Liu, Mingliang; Yuan, Jie; Zhang, Tao; Wang, Jun; Li, Yiming; Shen, Fenghua; Liu, Hui; Wang, Pingshan; Liu, Die; Dalton transactions (Cambridge, England : 2003) 54 (2025) 12824–12830; doi:10.1039/d5dt01504a

data_7719241
_publ_section_title
;
 Construction of 2,2':6',2''-terpyridine-modified porous organic polymers
 <i>via</i> building unit engineering: preferred and universal transition
 metal carrier and catalytic application.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12824
_journal_page_last               12830
_journal_paper_doi               10.1039/d5dt01504a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C39 H37 N5 O, C H4 O'
_chemical_formula_sum            'C40 H41 N5 O2'
_chemical_formula_weight         623.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-09-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-18 deposited with the CCDC.	2025-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.438(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.730(2)
_cell_length_b                   22.9701(16)
_cell_length_c                   10.5719(8)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      56.85
_cell_measurement_theta_min      2.79
_cell_volume                     6703.6(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            113038
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.094
_diffrn_reflns_theta_min         1.392
_diffrn_source_current           2.86
_diffrn_source_power             0.20005699999999998
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         13324
_refine_ls_number_restraints     224
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0705
_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^)+(0.0870P)^2^+6.2616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.1956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9806
_reflns_number_total             13324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01504a2.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 7719240--7719241.cif.'
_cod_original_cell_volume        6703.6(9)
_cod_database_code               7719241
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.941
_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, All O(H) groups
2. Restrained distances
 C75-C71 \\sim C75A-C71
 with sigma of 0.02
 O2A-C19A \\sim O2-C19
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C71 \\sim C75 \\sim C77 \\sim C39 \\sim C5 \\sim C77A \\sim C5A \\sim C39A
\\sim C75A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C67 \\sim O4 \\sim C67A \\sim O4A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O2 \\sim C19 \\sim O2A \\sim C19A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C75, C77, C39, C5, C77A, C5A, C39A, C75A, C71
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Same fragment restrains
{C77A, C5A, C39A, C75A} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C77, C5, C39, C75}
6. Others
 1*[Sof(C67)+Sof(H67A)+Sof(H67B)+Sof(H67C)+Sof(O4)+Sof(H4A)]+1*[Sof(C67A)+
 Sof(H67D)+Sof(H67E)+Sof(H67F)+Sof(O4A)+Sof(H4AA)]=1 with esd of 0.0001
 Sof(H71C)=Sof(H71D)=Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C5A)=
 Sof(H5AA)=Sof(H5AB)=Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C75A)=Sof(H75C)=
 Sof(H75D)=1-FVAR(1)
 Sof(H71A)=Sof(H71B)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C5)=Sof(H5A)=
 Sof(H5B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C75)=Sof(H75A)=Sof(H75B)=FVAR(1)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(O4)=Sof(H4A)=FVAR(2)
 Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(O4A)=Sof(H4AA)=FVAR(3)
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(O2A)=Sof(H2AA)=1-FVAR(4)
 Sof(O2)=Sof(H2C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(4)
7.a Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C33(H33A,H33B), C35(H35A,H35B), C71(H71A,H71B), C71(H71C,
 H71D), C9(H9C,H9D), C73(H73A,H73B), C37(H37A,H37B), C5(H5A,H5B), C39(H39A,
 H39B), C75(H75A,H75B), C5A(H5AA,H5AB), C39A(H39C,H39D), C75A(H75C,H75D)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C20(H20), C28(H28), C30(H30), C42(H42), C50(H50), C52(H52),
 C58(H58), C62(H62), C66(H66), C68(H68), C70(H70), C72(H72), C74(H74), C76(H76),
  C78(H78), C80(H80), C81(H81), C41(H41), C11(H11), C23(H23), C47(H47), C3(H3),
 C49(H49), C25(H25), C51(H51), C13(H13), C27(H27), C55(H55), C7(H7), C57(H57),
 C29(H29), C59(H59), C15(H15), C61(H61), C31(H31), C63(H63), C2(H2), C17(H17)
7.c Tetrahedral OH refined with riding coordinates:
 O4A(H4AA), O2A(H2AA)
7.d Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C77(H77A,H77B,H77C), C19(H19A,H19B,
 H19C), C77A(H77D,H77E,H77F), C67A(H67D,H67E,H67F), C19A(H19D,H19E,H19F)
7.e Idealised tetrahedral OH refined as rotating group:
 O2(H2C), O4(H4A)
;
_shelx_res_checksum              74564
_shelx_hkl_checksum              82920
_olex2_submission_special_instructions 'No special instructions were received'