A layered Mn-based coordination polymer as an efficient heterogeneous catalyst for CO2 cycloaddition under mild condition
Zhou, Shi; Yan, Guosong; Gao, Baihui; Jiang, Wei; Liu, Bo; Zhou, Tianyu; Liu, Chunbo; Che, Guangbo; CrystEngComm  (2022) –; doi:10.1039/D2CE00579D

data_7245015
_publ_section_title
;
 A layered Mn-based coordination polymer as an efficient heterogeneous
 catalyst for CO2 cycloaddition under mild condition
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00579D
_journal_year                    2022
_chemical_formula_sum            'C83 H76 Mn3 N3 O25.5'
_chemical_formula_weight         1688.28
_chemical_name_systematic        JLNU-104
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-05-16 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                100.310(12)
_cell_angle_beta                 95.681(12)
_cell_angle_gamma                108.820(11)
_cell_formula_units_Z            1
_cell_length_a                   10.269(7)
_cell_length_b                   10.620(6)
_cell_length_c                   18.045(12)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1807(2)
_computing_cell_refinement       ' Bruker XSCANS'
_computing_data_collection       ' Bruker XSCANS'
_computing_data_reduction        ' Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ' Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  multi-scan
_diffrn_measurement_method       'w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.1541
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11939
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.860
_diffrn_reflns_theta_min         2.079
_exptl_absorpt_coefficient_mu    0.606
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       colorless
_exptl_crystal_F_000             874
_refine_diff_density_max         1.432
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.1877
_refine_ls_R_factor_gt           0.1264
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+18.5406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3214
_refine_ls_wR_factor_ref         0.3393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4087
_reflns_number_total             8022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00579d2.cif
_cod_data_source_block           JLNU-104
_cod_original_cell_volume        1806(2)
_cod_original_formula_sum        'C83 H76 Mn3 N3 O25.50'
_cod_database_code               7245015
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              5645
_shelx_fab_checksum              66641