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_7060287
_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         'C103 H115 Cd2 N10 O28 S4'
_chemical_formula_sum            'C103 H115 Cd2 N10 O28 S4'
_chemical_formula_weight         2294.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_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
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   16.3215(10)
_cell_length_c                   20.5240(11)
_cell_measurement_reflns_used    10182
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.0230
_cell_measurement_theta_min      3.6630
_cell_volume                     9612.7(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44370
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.295
_diffrn_reflns_theta_min         3.428
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74097
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       block
_exptl_crystal_F_000             4220
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.002
_platon_squeeze_details
;
;
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 5271 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         20888
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0804P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1467
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_full    0.892
_reflns_Friedel_fraction_max     0.696
_reflns_number_gt                14993
_reflns_number_total             20888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj06051h2.cif
_cod_data_source_block           compound-3
_cod_depositor_comments
'Adding full bibliography for 7060286--7060288.cif.'
_cod_database_code               7060287
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              47200