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_7250960
_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         'C34 H33 Co2 N3 O9'
_chemical_formula_sum            'C34 H33 Co2 N3 O9'
_chemical_formula_weight         745.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                114.010(5)
_cell_angle_beta                 102.728(5)
_cell_angle_gamma                91.420(5)
_cell_formula_units_Z            2
_cell_length_a                   8.5731(5)
_cell_length_b                   13.2356(7)
_cell_length_c                   15.4444(8)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    176(100)
_cell_measurement_theta_max      26.9610
_cell_measurement_theta_min      2.5170
_cell_volume                     1548.58(17)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      176(100)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.890
_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     -4.00  40.00   0.50   47.92    --   11.61-105.00  40.00   88
  2  \w    -20.00   5.00   0.50   47.92    --  -11.38 -99.00 150.00   50
  3  \w    -20.00  18.00   0.50   47.92    --  -11.38 -99.00-120.00   76
  4  \w    -57.00 -31.00   0.50   47.92    --  -11.38 -57.00  30.00   52
  5  \w    -23.00   8.00   0.50   47.92    --  -11.38 -99.00-180.00   62
  6  \w    -76.00  -4.00   0.50   47.92    --  -11.38 -38.00 -90.00  144
  7  \w    -20.00  13.00   0.50   47.92    --  -11.38 -99.00  90.00   66
  8  \w    -23.00   2.00   0.50   47.92    --  -11.38 -99.00 120.00   50
  9  \w    -73.00   5.00   0.50   47.92    --  -11.38 -57.00-180.00  156
 10  \w    -58.00 -14.00   0.50   47.92    --   11.61 -19.00 150.00   88
 11  \w    -59.00 -19.00   0.50   47.92    --   11.61 -19.00-180.00   80
 12  \w    -55.00  -5.00   0.50   47.92    --   11.61 -19.00  60.00  100
 13  \w    -49.00  32.00   0.50   47.92    --   11.61 -57.00  90.00  162
 14  \w    -19.00  46.00   0.50   47.92    --   11.61 -99.00  60.00  130
 15  \w     20.00  45.00   0.50   47.92    --   11.61-125.00 120.00   50
 16  \w      5.00  46.00   0.50   47.92    --   11.61 -99.00 -30.00   82
 17  \w    -22.00   3.00   0.50   47.92    --   11.61 -19.00 -30.00   50
 18  \w     35.00  60.00   0.50   47.92    --   11.61-125.00  90.00   50
 19  \w     -2.00  25.00   0.50   47.92    --   11.61  38.00   0.00   54
;
_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      -0.0470813000
_diffrn_orient_matrix_UB_12      0.0160849000
_diffrn_orient_matrix_UB_13      0.0347559000
_diffrn_orient_matrix_UB_21      -0.0175540000
_diffrn_orient_matrix_UB_22      0.0469247000
_diffrn_orient_matrix_UB_23      -0.0098627000
_diffrn_orient_matrix_UB_31      -0.0692110000
_diffrn_orient_matrix_UB_32      -0.0322308000
_diffrn_orient_matrix_UB_33      -0.0373404000
_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  0.0598
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18461
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.253
_diffrn_reflns_theta_min         2.456
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64346
_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            brown
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.621
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0884
_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^)+(0.1341P)^2^+9.4884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2434
_refine_ls_wR_factor_ref         0.2605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4494
_reflns_number_total             6174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00809c2.cif
_cod_data_source_block           CP-2
_cod_depositor_comments
'Adding full bibliography for 7250959--7250961.cif.'
_cod_original_cell_volume        1548.57(16)
_cod_database_code               7250960
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C N H O Cl Co'
_shelx_estimated_absorpt_t_max   0.876
_shelx_estimated_absorpt_t_min   0.805
_reflns_odcompleteness_completeness 95.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C8(H8A,H8B), C2(H2A,H2B), C3(H3A,H3B), C9(H9A,H9B), C11(H11A,
 H11B), C10(H10A,H10B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C13(H13), C14(H14), C19(H19), C26(H26), C16(H16), C29(H29),
 C17(H17), C33(H33), C24(H24), C25(H25), C30(H30), C21(H21), C32(H32)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_shelx_res_checksum              38644
_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 1.563
_oxdiff_exptl_absorpt_empirical_full_min 0.708