Construction of triazine polycarboxylate Co-MOF with flexible and rigid coordination arms as well as excellent catalytic reduction and adsorption properties
Liu, Min; Cai, Hequn; Jiang, Shan; Xing, Yongheng; Bai, Fengying; Dalton Transactions  (2023) –; doi:10.1039/D3DT00519D

data_7712767
_publ_section_title
;
 Construction of triazine polycarboxylate Co-MOF with flexible and rigid
 coordination arms as well as excellent catalytic reduction and adsorption
 properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00519D
_journal_year                    2023
_chemical_formula_moiety         'C29 H28 Co2 N8 O14, 0.5(H2 O)'
_chemical_formula_sum            'C29 H29 Co2 N8 O14.5'
_chemical_formula_weight         839.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-08-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-12-24 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.196(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.1298(6)
_cell_length_b                   16.4226(4)
_cell_length_c                   20.0583(4)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      0.7
_cell_measurement_theta_min      0.6
_cell_volume                     9302.6(4)
_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, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29258
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.817
_diffrn_reflns_theta_min         3.113
_exptl_absorpt_coefficient_mu    6.125
_exptl_absorpt_correction_T_max  0.7
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.012
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9317
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0870
_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^)+(0.1897P)^2^+12.8476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2583
_refine_ls_wR_factor_ref         0.2834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7205
_reflns_number_total             9317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00519d2.cif
_cod_data_source_block           1_sq
_cod_original_formula_sum        'C29 H29 Co2 N8 O14.50'
_cod_database_code               7712767
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.552
_shelx_estimated_absorpt_t_min   0.374
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H12-H7
 2.2 with sigma of 0.001
3. Restrained planarity
 O4, C25, O5, H5
 with sigma of 0.1
4. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5)
5.a Free rotating group:
 O1W(H1WA,H1WB)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C12(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 N6(H6), N4(H4), C9(H9), C22(H22), C5(H5A), C20(H20), C24(H24), C7(H7),
 C27(H27), C16(H16)
5.d Tetrahedral OH refined with riding coordinates:
 O5(H5), O12(H12)
5.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C17(H17A,H17B,
 H17C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              1926
_shelx_hkl_checksum              46059
_shelx_fab_checksum              86704
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'