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_7247749
_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         'C69 H60 Mn5 N12 O21 S5'
_chemical_formula_sum            'C69 H60 Mn5 N12 O21 S5'
_chemical_formula_weight         1828.29
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-20 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                71.075(7)
_cell_angle_beta                 77.324(8)
_cell_angle_gamma                80.532(7)
_cell_formula_units_Z            2
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_cell_length_b                   20.717(9)
_cell_length_c                   21.011(9)
_cell_measurement_reflns_used    18127
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      31.26
_cell_measurement_theta_min      3.10
_cell_volume                     3952(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
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_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 0.996
_diffrn_measured_fraction_theta_max 0.941
_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  0.0545
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
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_diffrn_reflns_number            45446
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.101
_diffrn_reflns_theta_min         1.681
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       Block
_exptl_crystal_F_000             1862
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.540
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         18127
_refine_ls_number_restraints     2457
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0950
_refine_ls_shift/su_max          1.549
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1723P)^2^+14.9587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2551
_refine_ls_wR_factor_ref         0.2944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11583
_reflns_number_total             18127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00967j2.cif
_cod_data_source_block           Mn10
_cod_depositor_comments
'Adding full bibliography for 7247746--7247749.cif.'
_cod_database_code               7247749
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.952
_shelx_res_checksum              61201
_shelx_fab_checksum              84023