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_7046777
_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_sum            'C38 H32 Cl2 F4 Mn2 N4 O14'
_chemical_formula_weight         1025.45
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           'I -4'
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_symmetry_space_group_name_Hall  'I -4'
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;
2018-06-12 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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_diffrn_measured_fraction_theta_max 0.993
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32225
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.5
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_refine_diff_density_min         -0.787
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_refine_ls_abs_structure_details
;
 Flack x determined using 3071 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9016
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1324P)^2^+6.0536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1926
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                7668
_reflns_number_total             9016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01410h2.cif
_cod_data_source_block           compound11
_cod_depositor_comments
'Adding full bibliography for 7046766--7046777.cif.'
_cod_original_cell_volume        8794.76(19)
_cod_database_code               7046777
_shelx_shelxl_version_number     2016/6
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              58231
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