Co-existence of ferro- and antiferromagnetic interactions in a hexanuclear mixed-valence CoMnMn cluster sustained by a multidentate Schiff base ligand.
Stetsiuk, Oleh; Synytsia, Valentyn; Petrusenko, Svitlana R.; Kokozay, Vladimir N.; El-Ghayoury, Abdelkrim; Cano, Joan; Lloret, Francesc; Julve, Miguel; Fleury, Benoit; Avarvari, Narcis; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11862–11871; doi:10.1039/c9dt02503k

data_7700397
_publ_section_title
;
 Co-existence of ferro- and antiferromagnetic interactions in a
 hexanuclear mixed-valence CoMnMn cluster sustained by a multidentate
 Schiff base ligand.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11862
_journal_page_last               11871
_journal_paper_doi               10.1039/c9dt02503k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C52 H68 Cl2 Co2 Mn4 N8 O18, 2(C3 H7 N O)'
_chemical_formula_sum            'C58 H82 Cl2 Co2 Mn4 N10 O20'
_chemical_formula_weight         1647.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_audit_creation_method           SHELXL-2016/4
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;
2019-03-05 deposited with the CCDC.    2019-07-02 downloaded from the CCDC.
;
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_cell_length_c                   18.9257(4)
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_cell_measurement_temperature    150.01(10)
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_cell_measurement_theta_min      4.1040
_cell_volume                     3483.78(13)
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_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
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_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
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_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
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_diffrn_ambient_temperature      150.00(10)
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_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
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_diffrn_radiation_source
'SuperNova(Cu) micro-focus sealed X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_Laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_number            14561
_diffrn_reflns_point_group_measured_fraction_full 0.992
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.25
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_exptl_crystal_size_min          0.04
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_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0337
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+1.0428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6123
_reflns_number_total             6726
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7700397.cif.'
_cod_database_code               7700397
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              70091