Functionalized resorcin[4]arene-based coordination polymers as heterogeneous catalysts for click reactions
Wang, Fei-Fei; Li, Jia-Hui; Liu, Hai-Yan; Deng, Shu-Ping; Liu, Ying-Ying; Ma, Jian-Fang; New Journal of Chemistry 45 (2021) 3181–3187; doi:10.1039/D0NJ06051H

data_7060286
_publ_section_title
;
 Functionalized resorcin[4]arene-based coordination polymers as
 heterogeneous catalysts for click reactions
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3181
_journal_page_last               3187
_journal_paper_doi               10.1039/D0NJ06051H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C120 H104 Cu2 N8 O16 S8,0.5CH40,1.5H20, 2CN'
_chemical_formula_sum            'C122.5 H109 Cu2 N10 O18 S8'
_chemical_formula_weight         2392.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-04 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.174(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.8025(10)
_cell_length_b                   22.0950(10)
_cell_length_c                   48.236(2)
_cell_measurement_reflns_used    9267
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3130
_cell_measurement_theta_min      3.6100
_cell_volume                     23236.4(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.1832
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            53033
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.433
_diffrn_reflns_theta_min         3.364
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85886
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9952
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.250
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_refine_diff_density_max         0.552
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1395
_refine_ls_number_reflns         27055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.2104
_refine_ls_R_factor_gt           0.0782
_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^)+(0.0886P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9650
_reflns_number_total             27055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj06051h2.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
'Adding full bibliography for 7060286--7060288.cif.'
_cod_original_cell_volume        23236.4(19)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C122.50 H109 Cu2 N10 O18 S8'
_cod_database_code               7060286
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.676
_shelx_estimated_absorpt_t_max   0.934
_shelx_res_checksum              76905
_shelx_fab_checksum              32691