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_7036848
_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         'C40 H38 Mn2 N8 O4, 2(Cl O4), 2(C H4 O)'
_chemical_formula_sum            'C42 H46 Cl2 Mn2 N8 O14'
_chemical_formula_weight         1067.65
_chemical_name_systematic
;
 ?
;
_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_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-19 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                105.116(7)
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_cell_angle_gamma                108.665(8)
_cell_formula_units_Z            2
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_cell_length_b                   14.5141(7)
_cell_length_c                   14.8351(10)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_computing_data_collection
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_computing_data_reduction
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_computing_publication_material
'WinGX, ver.2013.3 (L.J. Farrugia, J.App.Cryst.(2012),45,849-854)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
'SUPERFLIP (Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_unetI/netI     0.1689
_diffrn_reflns_laue_measured_fraction_full 0.978
_diffrn_reflns_laue_measured_fraction_max 0.981
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24513
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.981
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_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.037
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       lath
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         10234
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0949
_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^)+(0.1699P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.2895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6066
_reflns_number_total             10234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03615a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036847--7036851.cif.
;
_cod_original_cell_volume        2277.5(3)
_cod_database_code               7036848
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2013-3
_shelx_res_checksum              50405