Impact of N-donor auxiliary ligands on two new Co(ii)-based MOFs with N-heterocyclic ligands and a magnetism study
Dong, Xiuyan; Zhang, Xiaoyu; Li, Yuyan; Xiong, Dingqi; Fu, Pengkun; Afzal, Mohd; Alarifi, Abdullah; Sakiyama, Hiroshi; New Journal of Chemistry 46 (2022) 11623–11631; doi:10.1039/D2NJ01675C

data_7061565
_publ_section_title
;
 Impact of N-donor auxiliary ligands on two new Co(ii)-based MOFs with
 N-heterocyclic ligands and a magnetism study
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11623
_journal_page_last               11631
_journal_paper_doi               10.1039/D2NJ01675C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C23 H14 Co N3 O4'
_chemical_formula_sum            'C23 H14 Co N3 O4'
_chemical_formula_weight         455.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2022-05-01 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.0340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1211(2)
_cell_length_b                   16.1892(2)
_cell_length_c                   15.1628(2)
_cell_measurement_reflns_used    6611
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      75.8940
_cell_measurement_theta_min      3.7330
_cell_volume                     4171.15(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -67.00  -4.00   1.00    0.90    --  -48.45 117.00-155.00   63
  2  \w   -107.00 -50.00   1.00    0.90    --  -48.45-161.00 -33.00   57
  3  \w     36.00  61.00   1.00    0.90    --   48.45-117.00 117.00   25
  4  \w   -120.00 -29.00   1.00    0.90    --  -48.45 -77.00  60.00   91
  5  \w   -141.00-116.00   1.00    3.50    --  -86.25-117.00 117.00   25
  6  \w   -137.00 -52.00   1.00    3.50    --  -86.25-161.00 -33.00   85
  7  \w    -80.00 -19.00   1.00    3.50    --  -86.25 117.00-155.00   61
  8  \w   -158.00 -83.00   1.00    3.50    --  -86.25 -99.00-120.00   75
  9  \w    108.00 141.00   1.00    3.50    --  106.49-161.00 -33.00   33
 10  \w    113.00 138.00   1.00    3.50    --  106.49 117.00-155.00   25
 11  \w    111.00 139.00   1.00    3.50    --  106.49 161.00  -4.00   28
 12  \w     78.00 112.00   1.00    3.50    --  106.49-117.00 117.00   34
 13  \w     35.00 120.00   1.00    3.50    --  106.49 -38.00  90.00   85
 14  \w     92.00 178.00   1.00    3.50    --  106.49 125.00-120.00   86
 15  \w     33.00 119.00   1.00    3.50    --  106.49 -19.00  60.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0216079000
_diffrn_orient_matrix_UB_12      -0.0889265000
_diffrn_orient_matrix_UB_13      0.0296825000
_diffrn_orient_matrix_UB_21      0.0239896000
_diffrn_orient_matrix_UB_22      0.0307488000
_diffrn_orient_matrix_UB_23      0.0956659000
_diffrn_orient_matrix_UB_31      -0.0847200000
_diffrn_orient_matrix_UB_32      -0.0140008000
_diffrn_orient_matrix_UB_33      0.0212788000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12906
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.089
_diffrn_reflns_theta_min         3.771
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.753
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0351P)^2^+6.1838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3424
_reflns_number_total             3920
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01675c2.cif
_cod_data_source_block           191028b_sq
_cod_depositor_comments
'Adding full bibliography for 7061564--7061565.cif.'
_cod_database_code               7061565
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CoCNO
_shelx_estimated_absorpt_t_max   0.877
_shelx_estimated_absorpt_t_min   0.729
_reflns_odcompleteness_completeness 98.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
;
_shelx_res_checksum              49969
_shelx_fab_checksum              1013
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.698
_oxdiff_exptl_absorpt_empirical_full_min 0.554