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_7250959
_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         'C76 H54 Co2 N6 O10'
_chemical_formula_sum            'C76 H54 Co2 N6 O10'
_chemical_formula_weight         1329.11
_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     iterative
_audit_creation_date             2019-05-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-04 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                100.736(5)
_cell_angle_beta                 114.653(4)
_cell_angle_gamma                97.526(5)
_cell_formula_units_Z            2
_cell_length_a                   14.6443(13)
_cell_length_b                   16.4598(15)
_cell_length_c                   16.4623(15)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    134(2)
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      2.26
_cell_volume                     3445.2(6)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      133.77
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1271
_diffrn_reflns_av_unetI/netI     0.1127
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63941
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.137
_diffrn_reflns_theta_max         25.137
_diffrn_reflns_theta_min         2.260
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.55
_exptl_transmission_factor_max   0.741
_exptl_transmission_factor_min   0.630
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         12269
_refine_ls_number_restraints     315
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0566P)^2^+3.6887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7700
_reflns_number_total             12269
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00809c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7250959--7250961.cif.'
_cod_database_code               7250959
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Co1-O3 \\sim Co1-O2
 with sigma of 0.02
 C56-C54 \\sim C55-C53
 with sigma of 0.02
 C56-C58 \\sim C55-C57
 with sigma of 0.02
 C54-C65 \\sim C53-C66
 with sigma of 0.02
 C65-C63 \\sim C66-C64
 with sigma of 0.02
 C58-C59 \\sim C57-C60
 with sigma of 0.02
 C63-C59 \\sim C64-C60
 with sigma of 0.02
 C59-C61 \\sim C60-C62
 with sigma of 0.02
 O5-O3 \\sim O4-O2
 with sigma of 0.04
 O5-C54 \\sim O4-C53
 with sigma of 0.04
 O3-C54 \\sim O2-C53
 with sigma of 0.04
 C56-C65 \\sim C55-C66
 with sigma of 0.04
 C56-C59 \\sim C55-C60
 with sigma of 0.04
 C54-C58 \\sim C53-C57
 with sigma of 0.04
 C54-C63 \\sim C53-C64
 with sigma of 0.04
 C65-C59 \\sim C66-C60
 with sigma of 0.04
 C58-C63 \\sim C57-C64
 with sigma of 0.04
 C58-C61 \\sim C57-C62
 with sigma of 0.04
 C63-C61 \\sim C64-C62
 with sigma of 0.04
 Co2-O11 \\sim Co2-O12
 with sigma of 0.02
 C24-C33 \\sim C23-C34
 with sigma of 0.02
 C24-C26 \\sim C23-C25
 with sigma of 0.02
 C33-C31 \\sim C34-C32
 with sigma of 0.02
 C26-C27 \\sim C25-C28
 with sigma of 0.02
 C31-C29 \\sim C32-C30
 with sigma of 0.02
 C27-C29 \\sim C28-C30
 with sigma of 0.02
 O11-O14 \\sim O12-O13
 with sigma of 0.04
 O11-C24 \\sim O12-C23
 with sigma of 0.04
 O14-C24 \\sim O13-C23
 with sigma of 0.04
 C24-C31 \\sim C23-C32
 with sigma of 0.04
 C24-C27 \\sim C23-C28
 with sigma of 0.04
 C33-C26 \\sim C34-C25
 with sigma of 0.04
 C33-C29 \\sim C34-C30
 with sigma of 0.04
 C26-C29 \\sim C25-C30
 with sigma of 0.04
 C31-C27 \\sim C32-C28
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(O11)
\\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O4) \\sim Ueq,
Uanis(C52) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C23) = Uanis(C24)
Uanis(C54) = Uanis(C53)
4. Rigid body (RIGU) restrains
 O5, C56, C54, C65, C58, C63, C59, C61, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O11, O14, C24, C33, C26, C31, C27, C29, C1BA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O13, C35, C23, C34, C25, C32, C28, C30, O12, C2BA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O4, O2, C52, C55, C53, C66, C57, C64, C60, C62
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O11(0.5) O5(0.5) O14(0.5) O3(0.5) C24(0.5) C33(0.5) H33(0.5)
 C26(0.5) H26(0.5) C56(0.5) H56(0.5) C54(0.5) C65(0.5) H65(0.5) C31(0.5)
 H31(0.5) C27(0.5) H27(0.5) C29(0.5) C58(0.5) H58(0.5) C63(0.5) H63(0.5)
 C59(0.5) C61(0.5) H61(0.5) O4(0.5) O2(0.5) C55(0.5) H55(0.5) C53(0.5) C66(0.5)
 H66(0.5) C57(0.5) H57(0.5) C64(0.5) H64(0.5) C60(0.5) C62(0.5) H62(0.5)
 O13(0.5) C23(0.5) C34(0.5) H34(0.5) C25(0.5) H25(0.5) C32(0.5) H32(0.5)
 C28(0.5) H28(0.5) C30(0.5) O12(0.5) C1BA(0.5) H1BA(0.5) C2BA(0.5) H2BA(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C67(H67), C71(H71), C47(H47), C14(H14), C1(H1), C7(H7), C68(H68), C76(H76),
 C9(H9), C86(H86), C74(H74), C44(H44), C70(H70), C85(H85), C40(H40), C33(H33),
 C5(H5), C39(H39), C15(H15), C18(H18), C46(H46), C2(H2), C26(H26), C87(H87),
 C49(H49), C13(H13), C50(H50), C12(H12), C43(H43), C4(H4), C17(H17), C56(H56),
 C88(H88), C20(H20), C82(H82), C65(H65), C21(H21), C31(H31), C81(H81), C27(H27),
  C79(H79), C78(H78), C38(H38), C41(H41), C58(H58), C63(H63), C61(H61),
 C55(H55), C66(H66), C57(H57), C64(H64), C62(H62), C34(H34), C25(H25), C32(H32),
  C28(H28), C1BA(H1BA), C2BA(H2BA)
6.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C83(H83A,H83B,H83C)
;
_shelx_res_checksum              50642
_shelx_fab_checksum              27374
_olex2_submission_special_instructions 'No special instructions were received'