A new porous Co(ii)-metal‒organic framework for high sorption selectivity and affinity to CO2 and efficient catalytic oxidation of benzyl alcohols to benzaldehydes
Wu, Yun-Long; Yang, Rong-Rong; Yang, Guo-Ping; Yan, Yang-Tian; Su, Xiao-Lei; He, Xin-Hai; Song, Yan-Yan; Ma, Zheng-Sheng; Wang, Yao-Yu; CrystEngComm 23 (2021) 3717–3723; doi:10.1039/D1CE00250C

data_7242596
_publ_section_title
;
 A new porous Co(ii)-metal--organic framework for high sorption
 selectivity and affinity to CO2 and efficient catalytic oxidation of
 benzyl alcohols to benzaldehydes
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3717
_journal_page_last               3723
_journal_paper_doi               10.1039/D1CE00250C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'0.5(C84 H44 Co6 N4 O36), 2(C3 H7 N O), 2(C2 H8 N)'
_chemical_formula_sum            'C52 H52 Co3 N6 O20'
_chemical_formula_weight         1257.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-03-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2020-07-26 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.613(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.979(2)
_cell_length_b                   12.436(2)
_cell_length_c                   16.164(3)
_cell_measurement_reflns_used    3752
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.275
_cell_measurement_theta_min      2.521
_cell_volume                     2809.8(8)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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      100
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15219
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         1.916
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0652 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.9048.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             1294
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5710
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0759P)^2^+2.1826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1447
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4383
_reflns_number_total             5710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00250c2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments          'Adding full bibliography for 7242596.cif.'
_cod_database_code               7242596
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H4B-O4 = O4-H4A
 0.82 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(N3) \\sim Ueq,
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O10, N2, C22, C23, C24, N3, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C11(H11), C12(H12), C15(H15), C16(H16), C19(H19), C20(H20),
 C21(H21), C22(H22)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
;
_shelx_res_checksum              67251
_shelx_hkl_checksum              77971
_shelx_fab_checksum              8909
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'