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_7046767
_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         'C36 H30 Mn2 N6 O11, 2(C2 H3 N)'
_chemical_formula_sum            'C40 H36 Mn2 N8 O11'
_chemical_formula_weight         914.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1zlxt9
_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                102.762(4)
_cell_angle_beta                 98.430(4)
_cell_angle_gamma                118.206(4)
_cell_formula_units_Z            2
_cell_length_a                   13.3895(12)
_cell_length_b                   13.4068(11)
_cell_length_c                   14.0228(11)
_cell_measurement_reflns_used    8102
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.11
_cell_volume                     2069.2(3)
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_collection       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.963
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16517
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.463
_diffrn_reflns_theta_min         2.768
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         7373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0621P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5122
_reflns_number_total             7373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01410h2.cif
_cod_data_source_block           Compound10
_cod_depositor_comments
'Adding full bibliography for 7046766--7046777.cif.'
_cod_database_code               7046767
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              64306