MOFs assembled from <i>C</i><sub>3</sub> symmetric ligands: structure, iodine capture and role as bifunctional catalysts towards the oxidation-Knoevenagel cascade reaction.
Zhang, Ying-Ying; Liu, Qing; Zhang, Lin-Yan; Bao, Yu-Mei; Tan, Jing-Yi; Zhang, Na; Zhang, Jian-Yong; Liu, Zhen-Jiang; Dalton transactions (Cambridge, England : 2003) 50 (2021) 647–659; doi:10.1039/d0dt03565c

data_7706096
_publ_section_title
;
 MOFs assembled from <i>C</i><sub>3</sub> symmetric ligands: structure,
 iodine capture and role as bifunctional catalysts towards the
 oxidation-Knoevenagel cascade reaction.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              647
_journal_page_last               659
_journal_paper_doi               10.1039/d0dt03565c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C47 H38.5 N12.5 Ni2 O10.5'
_chemical_formula_weight         1063.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-24 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5508(6)
_cell_length_b                   13.8259(4)
_cell_length_c                   20.8220(6)
_cell_measurement_reflns_used    9743
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.67
_cell_volume                     5046.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         26.009
_diffrn_reflns_theta_min         2.323
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
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_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.885
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9923
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0998P)^2^+12.1754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.1929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7805
_reflns_number_total             9923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03565c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7706096--7706098.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C47 H38.50 N12.50 Ni2 O10.50'
_cod_database_code               7706096
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_shelx_estimated_absorpt_t_max   0.908
_shelx_res_checksum              72854