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_7719240
_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         'C36 H31 N5 O3, 0.15(C H4 O)'
_chemical_formula_sum            'C36.15 H31.6 N5 O3.15'
_chemical_formula_weight         586.46
_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             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                80.196(5)
_cell_angle_beta                 85.709(5)
_cell_angle_gamma                89.890(5)
_cell_formula_units_Z            4
_cell_length_a                   7.6299(11)
_cell_length_b                   18.766(3)
_cell_length_c                   21.173(3)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      62.39
_cell_measurement_theta_min      2.53
_cell_volume                     2978.8(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 0.994
_diffrn_measured_fraction_theta_max 0.965
_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  0.0762
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58159
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         62.510
_diffrn_reflns_theta_min         1.847
_diffrn_source_current           2.86
_diffrn_source_power             0.20005699999999998
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       block
_exptl_crystal_F_000             1235
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         13910
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0670
_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^)+(0.1151P)^2^+0.5918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11512
_reflns_number_total             13910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01504a2.cif
_cod_data_source_block           240901c_wang_lzg150nh21_0m
_cod_depositor_comments
'Adding full bibliography for 7719240--7719241.cif.'
_cod_original_cell_volume        2978.7(8)
_cod_original_formula_sum        'C36.15 H31.60 N5 O3.15'
_cod_database_code               7719240
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.918
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C73 \\sim O7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
3. Others
 Fixed Sof: O7(0.3) H7C(0.3) C73(0.3) H73A(0.3) H73B(0.3) H73C(0.3)
4.a Rotating group:
 N10(H10A,H10B), N7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C20(H20), C30(H30), C34(H34), C36(H36), C38(H38), C48(H48),
 C56(H56), C58(H58), C64(H64), C70(H70), C72(H72), C39(H39), C5(H5), C43(H43),
 C11(H11), C45(H45), C47(H47), C3(H3), C49(H49), C51(H51), C13(H13), C53(H53),
 C27(H27), C55(H55), C7(H7), C57(H57), C29(H29), C59(H59), C15(H15), C63(H63),
 C2(H2), C65(H65), C67(H67), C35(H35)
4.c Tetrahedral OH refined with riding coordinates:
 O7(H7C)
4.d Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C17(H17A,H17B,
 H17C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C)
;
_shelx_res_checksum              5856
_shelx_hkl_checksum              59826
_olex2_submission_special_instructions 'No special instructions were received'