Regulating the structural dimensionality, gas sorption and magnetic behavior of Co(ii) coordination polymers
Pal, Sujeet Kumar; Tiwari, Dhananjay; Mohan, Madan; Husain, Ahmad; Kharwar, Ajit Kumar; CrystEngComm 27 (2025) 7399–7407; doi:10.1039/D5CE00809C

data_7250961
_publ_section_title
;
 Regulating the structural dimensionality, gas sorption and magnetic
 behavior of Co(ii) coordination polymers
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7399
_journal_page_last               7407
_journal_paper_doi               10.1039/D5CE00809C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C60 H50 Co4 N6 O18'
_chemical_formula_sum            'C60 H50 Co4 N6 O18'
_chemical_formula_weight         1378.78
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-01
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.163(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8851(3)
_cell_length_b                   14.5259(7)
_cell_length_c                   27.3637(12)
_cell_measurement_reflns_used    5326
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.4310
_cell_measurement_theta_min      2.6320
_cell_volume                     2729.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.906
_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     29.00  68.00   0.50   12.66    --   11.61-153.00  65.00   78
  2  \w      9.00  34.00   0.50   12.66    --   11.61-121.00-135.00   50
  3  \w    -80.00 -36.00   0.50   12.66    --  -11.38 -77.00 120.00   88
  4  \w    -77.00 -18.00   0.50   12.66    --  -11.38 -38.00 -90.00  118
  5  \w    -21.00   6.00   0.50   12.66    --  -11.38 -99.00   0.00   54
  6  \w    -23.00  16.00   0.50   12.66    --  -11.38 -99.00 -60.00   78
  7  \w    -13.00  21.00   0.50   12.66    --  -11.38 -99.00-150.00   68
  8  \w    -25.00  13.00   0.50   12.66    --  -11.38 -77.00 120.00   76
  9  \w     -4.00  23.00   0.50   12.66    --  -11.38 -99.00  60.00   54
 10  \w    -63.00   3.00   0.50   12.66    --  -11.38 -38.00  90.00  132
 11  \w    -38.00  -5.00   0.50   12.66    --   11.61 -19.00 120.00   66
 12  \w    -49.00 -24.00   0.50   12.66    --   11.61 -19.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0731483000
_diffrn_orient_matrix_UB_12      -0.0033448000
_diffrn_orient_matrix_UB_13      -0.0195494000
_diffrn_orient_matrix_UB_21      0.0125820000
_diffrn_orient_matrix_UB_22      -0.0484543000
_diffrn_orient_matrix_UB_23      -0.0004687000
_diffrn_orient_matrix_UB_31      -0.0717626000
_diffrn_orient_matrix_UB_32      -0.0051128000
_diffrn_orient_matrix_UB_33      0.0171326000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19085
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.642
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.83a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     460
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+16.8077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2307
_reflns_number_total             5471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00809c2.cif
_cod_data_source_block           CP-1
_cod_depositor_comments
'Adding full bibliography for 7250959--7250961.cif.'
_cod_database_code               7250961
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Co'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29)
4.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_shelx_res_checksum              10453
_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 1.230
_oxdiff_exptl_absorpt_empirical_full_min 0.823