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_7046770
_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 H24 Cl2 Mn2 N6 O5, 4(C2 H3 N)'
_chemical_formula_sum            'C44 H36 Cl2 Mn2 N10 O5'
_chemical_formula_weight         965.61
_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'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1zmqcp
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-22 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.4480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1214(5)
_cell_length_b                   29.3047(9)
_cell_length_c                   9.5424(3)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.25
_cell_volume                     4504.0(2)
_computing_cell_refinement       'Apex2 v2014.7-1 (Bruker AXS, 2014)'
_computing_data_collection       'Apex2 v2014.7-1 (Bruker AXS, 2014)'
_computing_data_reduction        'Apex2 v2014.7-1 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17978
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.199
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_min         1.879
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS v2012/1 (Bruker AXS, 2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         8145
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+4.2874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7083
_reflns_number_total             8145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01410h2.cif
_cod_data_source_block           ws225t5
_cod_depositor_comments
'Adding full bibliography for 7046766--7046777.cif.'
_cod_database_code               7046770
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              97195