Formation of H-bonding networks in the solid state structure of a trinuclear cobalt(iii/ii/iii) complex with N2O2 donor Schiff base ligand and glutaric acid as bridging co-ligand: synthesis, structure and DFT study
Maity, Sovana; Bhunia, Sudip; Drew, Michael G. B.; Gomila, Rosa M.; Frontera, Antonio; Chattopadhyay, Shouvik; RSC Advances 14 (2024) 13200–13208; doi:10.1039/D3RA07697K

data_7248513
_publ_section_title
;
 Formation of H-bonding networks in the solid state structure of a
 trinuclear cobalt(iii/ii/iii) complex with N2O2 donor Schiff base ligand
 and glutaric acid as bridging co-ligand: synthesis, structure and DFT
 study
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              13200
_journal_page_last               13208
_journal_paper_doi               10.1039/D3RA07697K
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C44 H60 Cl2 Co3 N4 O27'
_chemical_formula_weight         1324.65
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-04-01 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                104.6840(10)
_cell_angle_beta                 97.9210(10)
_cell_angle_gamma                100.1050(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4218(4)
_cell_length_b                   10.9812(4)
_cell_length_c                   12.6764(4)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.062
_cell_measurement_theta_min      1.692
_cell_volume                     1356.04(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
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_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        25.062
_diffrn_reflns_theta_max         25.062
_diffrn_reflns_theta_min         1.692
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.098
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_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
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_exptl_crystal_size_min          0.2
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_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         4798
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.291
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0369P)^2^+1.5046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
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_reflns_number_total             4814
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_res_checksum              70195
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