Rationalizing the sign and magnitude of the magnetic coupling and anisotropy in dinuclear manganese(iii) complexes.
Vignesh, Kuduva R.; Langley, Stuart K.; Gartshore, Christopher J.; Borilović, Ivana; Forsyth, Craig M.; Rajaraman, Gopalan; Murray, Keith S.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 11820–11833; doi:10.1039/c8dt01410h

data_7046772
_publ_section_title
;
 Rationalizing the sign and magnitude of the magnetic coupling and
 anisotropy in dinuclear manganese(iii) complexes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11820
_journal_page_last               11833
_journal_paper_doi               10.1039/c8dt01410h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C34 H26 Mn2 N10 O5'
_chemical_formula_sum            'C34 H26 Mn2 N10 O5'
_chemical_formula_weight         764.53
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1zlxvb
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-12 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.585(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.21
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
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_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0531
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_exptl_absorpt_coefficient_mu    0.689
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_exptl_absorpt_correction_T_min  0.845
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_exptl_crystal_colour            brown
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_R_factor_all          0.1163
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0891P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2491
_reflns_number_total             4488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01410h2.cif
_cod_data_source_block           Compound12
_cod_depositor_comments
'Adding full bibliography for 7046766--7046777.cif.'
_cod_database_code               7046772
_shelx_shelxl_version_number     2016/6
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              69714
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