Impact of N-donor auxiliary ligands on three new Co(ii)-based coordination polymers with symmetrical tetracarboxylate ligands: a magnetism study
Zhang, Xiaoyu; Qin, Tianrui; Xiang, Ruifang; Dong, Xiuyan; Sakiyama, Hiroshi; Muddassir, Mohd.; Pan, Ying; New Journal of Chemistry 47 (2023) 20426–20434; doi:10.1039/D3NJ03772J

data_7062844
_publ_section_title
;
 Impact of N-donor auxiliary ligands on three new Co(ii)-based
 coordination polymers with symmetrical tetracarboxylate ligands: a
 magnetism study
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20426
_journal_page_last               20434
_journal_paper_doi               10.1039/D3NJ03772J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         '0.5(C36 H20 Co2 O16)'
_chemical_formula_sum            'C18 H10 Co O8'
_chemical_formula_weight         413.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-10-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-10-11 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.391(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.4234(2)
_cell_length_b                   13.3689(5)
_cell_length_c                   13.1637(5)
_cell_measurement_reflns_used    2679
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      75.1020
_cell_measurement_theta_min      4.6790
_cell_volume                     778.43(5)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_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 0.968
_diffrn_measured_fraction_theta_max 0.984
_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     75.00 101.00   1.00    0.20    --  106.49-121.00  58.00   26
  2  \w     43.00  70.00   1.00    0.20    --  106.49-121.00  58.00   27
  3  \w    -61.00  27.00   1.00    0.20    --  -48.45  19.00  60.00   88
  4  \w    -99.00 -11.00   1.00    0.20    --  -86.25  18.00 -57.00   88
  5  \w     40.00 119.00   1.00    0.20    --  106.49 -38.00 -30.00   79
  6  \w    -57.00 -30.00   1.00    0.10    --  -86.25 109.00  56.00   27
  7  \w     -6.00  19.00   1.00    0.10    --  -48.45  57.00   0.00   25
  8  \w    -53.00 -27.00   1.00    0.10    --  -48.45  57.00   0.00   26
  9  \w   -119.00 -80.00   1.00    0.10    --  -48.45-125.00 -30.00   39
 10  \w    -99.00 -17.00   1.00    0.10    --  -86.25  19.00  30.00   82
 11  \w     95.00 142.00   1.00    0.10    --  106.49  19.00  30.00   47
 12  \w     44.00 105.00   1.00    0.10    --  106.49 -99.00 -30.00   61
 13  \w    153.00 178.00   1.00    0.10    --  106.49  19.00  30.00   25
 14  \w    -73.00 -48.00   1.00    0.10    --  -86.25 109.00  56.00   25
 15  \w    -73.00 -48.00   1.00    0.10    --  -86.25 109.00  56.00   25
 16  \w   -143.00-118.00   1.00    0.14    --  -86.25-109.00 -38.00   25
 17  \w    146.00 172.00   1.00    0.14    --  106.49 125.00-150.00   26
 18  \w     93.00 119.00   1.00    0.14    --  106.49 125.00-150.00   26
 19  \w    115.00 140.00   1.00    0.14    --  106.49 109.00  57.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0692953000
_diffrn_orient_matrix_UB_12      0.1113038000
_diffrn_orient_matrix_UB_13      -0.0192705000
_diffrn_orient_matrix_UB_21      0.0540248000
_diffrn_orient_matrix_UB_22      0.0156866000
_diffrn_orient_matrix_UB_23      0.1146469000
_diffrn_orient_matrix_UB_31      0.3370676000
_diffrn_orient_matrix_UB_32      -0.0252622000
_diffrn_orient_matrix_UB_33      -0.0135523000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4196
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         4.714
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    9.110
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32185
_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_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       block
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0632P)^2^+0.4655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1225
_reflns_number_total             1369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03772j2.cif
_cod_data_source_block           191028c
_cod_depositor_comments
'Adding full bibliography for 7062842--7062844.cif.'
_cod_database_code               7062844
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         CoCNO
_shelx_estimated_absorpt_t_max   0.712
_shelx_estimated_absorpt_t_min   0.568
_reflns_odcompleteness_completeness 98.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9)
2.b Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_shelx_res_checksum              19905
_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 4.370
_oxdiff_exptl_absorpt_empirical_full_min 0.618