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_7063414
_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_absolute_configuration rmad
_chemical_formula_moiety         'C22 H26 Mn N5 O5, C H4 O'
_chemical_formula_sum            'C23 H30 Mn N5 O6'
_chemical_formula_weight         527.46
_chemical_name_common            '[Mn(O-Vanen)(H2O)NNN]2.2CH3OH'
_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.cc2fw8l6
_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                 96.269(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2741(7)
_cell_length_b                   24.624(2)
_cell_length_c                   11.7985(10)
_cell_measurement_reflns_used    11135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      0.963
_cell_volume                     2389.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w 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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27906
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         11907
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                8958
_reflns_number_total             11135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4nj02177k2.cif
_cod_data_source_block           mvr665
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'MONOCLINIC' was changed to
'monoclinic' 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 7063412--7063414.cif.
;
_cod_original_sg_symbol_Hall     p_2yb
_cod_original_sg_symbol_H-M      ' p_1_21_1'
_cod_database_code               7063414