Self-assembled mononuclear complexes: open metal sites and inverse dimension-dependent catalytic activity for Knoevenagel condensation and CO2 cycloaddition
Xu, Heng; Zhang, Le-Xi; Xing, Yue; Yin, Yanyan; Tang, Bo; Bie, Lijian; Nanoscale  (2022) –; doi:10.1039/D2NR04103K

data_1567687
_publ_section_title
;
 Self-assembled mononuclear complexes: open metal sites and inverse
 dimension-dependent catalytic activity for Knoevenagel condensation and
 CO2 cycloaddition
;
_journal_name_full               Nanoscale
_journal_paper_doi               10.1039/D2NR04103K
_journal_year                    2022
_chemical_formula_sum            'C13 H8 Cu N2 O4 S'
_chemical_formula_weight         351.81
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-12-26 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.726(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.17103(14)
_cell_length_b                   31.0014(7)
_cell_length_c                   6.95964(16)
_cell_measurement_reflns_used    3818
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.9180
_cell_measurement_theta_min      5.6570
_cell_volume                     1328.64(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7506
_diffrn_reflns_theta_full        79.12
_diffrn_reflns_theta_max         79.12
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    3.967
_exptl_absorpt_correction_T_max  0.6925
_exptl_absorpt_correction_T_min  0.3824
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.686
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2801
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.964
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1040P)^2^+0.7035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                2473
_reflns_number_total             2801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2nr04103k3.cif
_cod_data_source_block           Cu-TMA-3Cnpy
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1567687