Transmetalated synthesis of homodinuclear MnII and CoII complexes containing Robson type macrocyclic ligands: crystal structure, magnetic investigation and DFT calculations
Pramanik, Abhishek; Majumder, Samit; Hazra, Susanta; Mohanta, Sasankasekhar; New Journal of Chemistry  (2026) –; doi:10.1039/D5NJ04703J

data_7064369
_publ_section_title
;
 Transmetalated synthesis of homodinuclear MnII and CoII complexes
 containing Robson type macrocyclic ligands: crystal structure, magnetic
 investigation and DFT calculations
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8802
_journal_page_last               8813
_journal_paper_doi               10.1039/D5NJ04703J
_journal_volume                  50
_journal_year                    2026
_chemical_formula_sum            'C31 H44 Cl Co2 N5 O7'
_chemical_formula_weight         752.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-09-04 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.357(10)
_cell_length_b                   11.122(5)
_cell_length_c                   16.532(7)
_cell_measurement_reflns_used    9023
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.47
_cell_volume                     3375(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0882
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44280
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.616
_diffrn_reflns_theta_min         2.207
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       Block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.382
_exptl_crystal_size_min          0.277
_exptl_transmission_factor_max   0.745
_exptl_transmission_factor_min   0.534
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Flack x determined using 2190 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.149(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7996
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0727P)^2^+2.6408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1570
_reflns_Friedel_coverage         0.633
_reflns_Friedel_fraction_full    0.811
_reflns_Friedel_fraction_max     0.674
_reflns_number_gt                6409
_reflns_number_total             7996
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj04703j2.cif
_cod_data_source_block           mo_PG170823_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7064369--7064370.cif.
;
_cod_database_code               7064369
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.534
_shelx_estimated_absorpt_t_max   0.745
_shelx_res_checksum              28442