Nanocage-based {SnEr2}-organic framework for high catalytic performance in cycloaddition of CO2 with epoxides and Knoevenagel condensation
Wang, Xu; Fan, BinBin; Chen, Jing; Du, Jing; Pan, Dahai; RSC Advances 15 (2025) 21914–21921; doi:10.1039/D5RA02661J

data_7250612
_publ_section_title
;
 Nanocage-based {SnEr2}-organic framework for high catalytic performance
 in cycloaddition of CO2 with epoxides and Knoevenagel condensation
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              21914
_journal_page_last               21921
_journal_paper_doi               10.1039/D5RA02661J
_journal_volume                  15
_journal_year                    2025
_chemical_formula_sum            'C0.98 H0.98 Ca0.02 Er0 N0.98 O0.98 Sn0.02'
_chemical_formula_weight         45.54
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2my9d9
_audit_creation_method           SHELXL-97
_audit_update_record
;
2025-04-05 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                96.344(5)
_cell_angle_beta                 90.243(5)
_cell_angle_gamma                104.661(5)
_cell_formula_units_Z            46
_cell_length_a                   9.3094(15)
_cell_length_b                   15.956(3)
_cell_length_c                   28.392(5)
_cell_measurement_temperature    273(2)
_cell_volume                     4052.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_sigmaI/netI    0.1273
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            61107
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.254
_exptl_crystal_density_diffrn    0.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_refine_diff_density_max         8.246
_refine_diff_density_min         -3.690
_refine_diff_density_rms         0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.691
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         20216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.691
_refine_ls_R_factor_all          0.2222
_refine_ls_R_factor_gt           0.1646
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4616
_refine_ls_wR_factor_ref         0.4918
_reflns_number_gt                12194
_reflns_number_total             20216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ra02661j2.cif
_cod_data_source_block           z
_cod_database_code               7250612