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_7063412
_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         'C23 H26 Mn N3 O5 S, 2(C2 H3 N)'
_chemical_formula_sum            'C27 H32 Mn N5 O5 S'
_chemical_formula_weight         593.58
_chemical_name_common            '[Mn(O-Vanen)(H2O)NCS]2.4CH3CN'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
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_symmetry_space_group_name_Hall  'P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_block_doi                 10.5517/ccdc.csd.cc2fw8f1
_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                111.594(7)
_cell_angle_beta                 113.520(8)
_cell_angle_gamma                92.114(5)
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_cell_length_b                   11.4457(6)
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_cell_measurement_temperature    298
_cell_measurement_theta_max      28.8891
_cell_measurement_theta_min      3.0086
_cell_volume                     1476.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.849
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.1119
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11127
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       RECTANGLE
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         8213
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0123P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                4481
_reflns_number_total             8213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4nj02177k2.cif
_cod_data_source_block           mvr183
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'Y' was changed to 'y' 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 (34 times).

data item '_geom_bond_publ_flag' value 'Y' was changed to 'y' 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 (16 times).

data item '_symmetry_cell_setting' value 'TRICLINIC' was changed to
'triclinic' 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_cell_volume        1476.16(19)
_cod_database_code               7063412