Switching the orientation of Jahn-Teller axes in oxime-based Mn(III) dimers and its effect upon magnetic exchange: a combined experimental and theoretical study.
Comar, Priyanka; Rajeshkumar, Thayalan; Nichol, Gary S.; Pitak, Mateusz B.; Coles, Simon J.; Rajaraman, Gopalan; Brechin, Euan K.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19805–19811; doi:10.1039/c5dt03615a

data_7036847
_publ_section_title
;
 Switching the orientation of Jahn-Teller axes in oxime-based Mn(III)
 dimers and its effect upon magnetic exchange: a combined experimental and
 theoretical study.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19805
_journal_page_last               19811
_journal_paper_doi               10.1039/c5dt03615a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C42 H44 Mn2 N8 O4, 2(Cl O4), 2(H0.4 O0.22)'
_chemical_formula_sum            'C42 H44.8 Cl2 Mn2 N8 O12.44'
_chemical_formula_weight         1041.50
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2013-10-16
_audit_creation_method
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Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
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_audit_update_record
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2015-01-19 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.866(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1082(7)
_cell_length_b                   10.3582(3)
_cell_length_c                   22.8139(7)
_cell_measurement_reflns_used    12755
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      74.7120
_cell_measurement_theta_min      4.2880
_cell_volume                     4488.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_molecular_graphics
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Olex2
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_computing_publication_material
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Olex2
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_computing_structure_refinement
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ShelXL
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_computing_structure_solution
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ShelXS
;
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9909
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0341107000
_diffrn_orient_matrix_UB_12      -0.0456021000
_diffrn_orient_matrix_UB_13      0.0714324000
_diffrn_orient_matrix_UB_21      -0.0601807000
_diffrn_orient_matrix_UB_22      0.0633979000
_diffrn_orient_matrix_UB_23      0.0106992000
_diffrn_orient_matrix_UB_31      -0.0424144000
_diffrn_orient_matrix_UB_32      -0.1265094000
_diffrn_orient_matrix_UB_33      -0.0203326000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34109
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.096
_diffrn_reflns_theta_min         4.307
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.296
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       block
_exptl_crystal_F_000             2145
_exptl_crystal_size_max          0.1218
_exptl_crystal_size_mid          0.0844
_exptl_crystal_size_min          0.0669
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0451P)^2^+7.6108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4345
_reflns_number_total             4658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03615a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7036847--7036851.cif.'
_cod_original_formula_sum        'C42 H44.80 Cl2 Mn2 N8 O12.44'
_cod_database_code               7036847
_shelxl_version_number           2013-4
_publ_section_exptl
;
Any special experimental details
;
_chemical_oxdiff_formula         'C20 H20 Mn2 Cl O6 N8'
_chemical_oxdiff_usercomment     '@ 120 K PC175'
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4A), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_shelx_res_checksum              19774