Thermally activated bipyridyl-based Mn-MOFs with Lewis acid-base bifunctional sites for highly efficient catalytic cycloaddition of CO<sub>2</sub> with epoxides and Knoevenagel condensation reactions.
Xu, Zhen; Zhao, Ya-Yu; Chen, Le; Zhu, Cai-Yong; Li, Peng; Gao, Wei; Li, Ji-Yang; Zhang, Xiu-Mei; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt00043e

data_7712421
_publ_section_title
;
 Thermally activated bipyridyl-based Mn-MOFs with Lewis acid-base
 bifunctional sites for highly efficient catalytic cycloaddition of
 CO<sub>2</sub> with epoxides and Knoevenagel condensation reactions.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00043e
_journal_year                    2023
_chemical_formula_sum            'C26 H18 Mn2 N2 O11'
_chemical_formula_weight         644.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-12-21 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.585(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.7409(12)
_cell_length_b                   15.0833(12)
_cell_length_c                   8.7224(6)
_cell_measurement_reflns_used    2774
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.70
_cell_volume                     3102.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0394
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            72298
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         2.535
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.7223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0506P)^2^+4.2591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2725
_reflns_number_total             2999
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00043e2.cif
_cod_data_source_block           2_sq
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7712421
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.751
_shelx_res_checksum              71191
_shelx_fab_checksum              71178