Assembly of MnIII ions into di-, tetra-, deca-nuclear coordination complexes, zero- to three-dimensional molecular frameworks: molecular spin flop to and short-range bulk magnetic spin flop ordering
Kumar, Jayasree; Tarannum, Ibtesham; Zheng, Yan-Zhen; Singh, Saurabh Kumar; Mondal, Kartik Chandra; CrystEngComm 26 (2024) 80–99; doi:10.1039/D3CE00967J

data_7247746
_publ_section_title
;
 Assembly of MnIII ions into di-, tetra-, deca-nuclear coordination
 complexes, zero- to three-dimensional molecular frameworks: molecular
 spin flop to and short-range bulk magnetic spin flop ordering
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              80
_journal_page_last               99
_journal_paper_doi               10.1039/D3CE00967J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C42 H48 Mn4 N4 O20'
_chemical_formula_sum            'C42 H48 Mn4 N4 O20'
_chemical_formula_weight         1148.60
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-08-08 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                104.061(3)
_cell_angle_beta                 113.978(3)
_cell_angle_gamma                90.275(3)
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_cell_length_b                   11.1323(7)
_cell_length_c                   12.6983(8)
_cell_measurement_reflns_used    1916
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.68
_cell_measurement_theta_min      2.25
_cell_volume                     1316.85(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0575
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_diffrn_reflns_Laue_measured_fraction_full 0.976
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_diffrn_reflns_theta_max         24.346
_diffrn_reflns_theta_min         1.822
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.906
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
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_exptl_crystal_description       Block
_exptl_crystal_F_000             588
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_exptl_crystal_size_mid          0.220
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4190
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0512
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2733
_reflns_number_total             4190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00967j2.cif
_cod_data_source_block           Mn-acetate
_cod_depositor_comments
'Adding full bibliography for 7247746--7247749.cif.'
_cod_database_code               7247746
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.906
_shelx_res_checksum              38990
_shelx_fab_checksum              12230