A robust heterogeneous Co-MOF catalyst in azide‒alkyne cycloaddition and Friedel‒Crafts reactions as well as hydrosilylation of alkynes
Wu, Tai-Xue; Jia, Jun-Song; Luo, Wei; Bian, He-Dong; Tang, Hai-Tao; Pan, Ying-Ming; Huang, Fu-Ping; New Journal of Chemistry 45 (2021) 872–880; doi:10.1039/D0NJ04626D

data_7060142
_publ_section_title
;
 A robust heterogeneous Co-MOF catalyst in azide--alkyne cycloaddition and
 Friedel--Crafts reactions as well as hydrosilylation of alkynes
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              872
_journal_page_last               880
_journal_paper_doi               10.1039/D0NJ04626D
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H13 Co2 N5 O6'
_chemical_formula_sum            'C16 H13 Co2 N5 O6.33'
_chemical_formula_weight         494.51
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-13 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   21.6328(9)
_cell_length_b                   21.6328(9)
_cell_length_c                   8.3468(4)
_cell_measurement_reflns_used    5487
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2460
_cell_measurement_theta_min      3.7660
_cell_volume                     3382.8(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20766
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.269
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       strip
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 1517 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4521
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0266P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0658
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                3869
_reflns_number_total             4521
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04626d2.cif
_cod_data_source_block           20181119-hfp-wtx-l4-4-co-d_sq
_cod_depositor_comments
'Adding full bibliography for 7060141--7060142.cif.'
_cod_database_code               7060142
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.840
_shelx_estimated_absorpt_t_min   0.576
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16)
;
_shelx_res_checksum              79666
_shelx_fab_checksum              96848
_olex2_submission_special_instructions 'No special instructions were received'