Exploring supramolecular architectures in Mn(iii) two-compartment o-vanhd Schiff base complexes: insights from apical aqua ligands and bond valence sum analysis
Narayanaswamy, Srinivasan; Bhargavi, G.; Rajasekharan, M. V.; New Journal of Chemistry 48 (2024) 15215–15226; doi:10.1039/D4NJ02177K

data_7063413
_publ_section_title
;
 Exploring supramolecular architectures in Mn(iii) two-compartment o-vanhd
 Schiff base complexes: insights from apical aqua ligands and bond valence
 sum analysis
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15215
_journal_page_last               15226
_journal_paper_doi               10.1039/D4NJ02177K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         (C22H28MnN2O6),(ClO4),(H2O)
_chemical_formula_sum            'C22 H30 Cl Mn N2 O11'
_chemical_formula_weight         588.87
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2fw9g3
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-05-04 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.4940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8746(13)
_cell_length_b                   13.3040(13)
_cell_length_c                   15.4715(14)
_cell_measurement_temperature    298(2)
_cell_volume                     2555.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29607
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1224.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         11749
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+0.2329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                10977
_reflns_number_total             6626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4nj02177k2.cif
_cod_data_source_block           mvr600
_cod_depositor_comments
'Adding full bibliography for 7063412--7063414.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7063413