A trinuclear cobalt coordination complex constructed using novel triazine ligands via one-pot green synthesis: structural properties and biological evaluation
Parveen, Sheikdawood; Premkumar, Thathan; Nguyen, Hung-Huy; Govindarajan, Subbiah; New Journal of Chemistry 47 (2023) 7041–7050; doi:10.1039/D3NJ00026E

data_7062364
_publ_section_title
;
 A trinuclear cobalt coordination complex constructed using novel triazine
 ligands via one-pot green synthesis: structural properties and biological
 evaluation
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7041
_journal_page_last               7050
_journal_paper_doi               10.1039/D3NJ00026E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C26 H22 Co3 N30 O14, 4(H2 O)'
_chemical_formula_sum            'C26 H30 Co3 N30 O18'
_chemical_formula_weight         1227.59
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2023-01-27
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-09 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.3528(6)
_cell_length_b                   15.3108(6)
_cell_length_c                   8.9017(3)
_cell_measurement_reflns_used    9474
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.302
_cell_measurement_theta_min      2.873
_cell_volume                     2083.36(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 QUEST CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            34045
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.493
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         2.976
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0610 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.8890.
The \l/2 correction factor is 0.00150.
;
_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    1.957
_exptl_crystal_description       plate
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         3882
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0331P)^2^+3.1850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3522
_reflns_number_total             3882
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00026e2.cif
_cod_data_source_block           test
_cod_depositor_comments          'Adding full bibliography for 7062364.cif.'
_cod_database_code               7062364
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N16A-C11A \\sim N16B-C11B
 with sigma of 0.02
 N13B-N14B \\sim N14A-N13A
 with sigma of 0.01
 N14B-C15B \\sim N14A-C15A
 with sigma of 0.02
 N16B-C15B \\sim N16A-C15A
 with sigma of 0.02
 O11A-C11A \\sim O11B-C11B
 with sigma of 0.01
 N17-C15B \\sim N17-C15A
 with sigma of 0.01
 Co2-N16A \\sim Co2-N14B
 with sigma of 0.01
 N13A-C12A \\sim N13B-C12B
 with sigma of 0.01
 C11B-C12B \\sim C12A-C11A
 with sigma of 0.01
 N16A-O11A \\sim O11B-N16B
 with sigma of 0.01
3. Restrained planarity
 C11B, C12B, N13B, N14B, C15B, N16B
 with sigma of 0.1
 O11B, C11B, C12B, N13B, N14B, C15B, N16B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O11A \\sim C11A \\sim C12A \\sim N13A \\sim N14A \\sim C15A \\sim N16A \\sim
O11B \\sim C11B \\sim C12B \\sim N13B \\sim N14B \\sim C15B \\sim N16B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.005 within 2A
5. Others
 Sof(O11B)=Sof(C11B)=Sof(C12B)=Sof(H12B)=Sof(N13B)=Sof(N14B)=Sof(C15B)=
 Sof(N16B)=Sof(H16B)=1-FVAR(1)
 Sof(O11A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(N13A)=Sof(N14A)=Sof(H14A)=
 Sof(C15A)=Sof(N16A)=FVAR(1)
6.a Free rotating group:
 O32(H32A,H32B), O31(H31A,H31B)
6.b Secondary CH2 refined with riding coordinates:
 N8(H8A,H8B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), N4(H4), N7(H7), C19(H19), C22(H22), N24(H24), C29(H29), C12A(H12A),
 N14A(H14A), C12B(H12B), N16B(H16B)
;
_shelx_res_checksum              86461
_shelx_hkl_checksum              56386
_olex2_submission_special_instructions 'No special instructions were received'