Tuning of exchange coupling by the Mn-O distance and phenoxido bridging angle: an experimental and theoretical study of the family of Mn(iii) dimers with salen type ligands.
Seth, Piya; Giri, Sanjib; Ghosh, Ashutosh; Dalton transactions (Cambridge, England : 2003) 44 (2015) 12863–12870; doi:10.1039/c5dt01224d

data_7035306
_publ_section_title
;
 Tuning of exchange coupling by the Mn-O distance and phenoxido bridging
 angle: an experimental and theoretical study of the family of Mn(iii)
 dimers with salen type ligands.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12863
_journal_page_last               12870
_journal_paper_doi               10.1039/c5dt01224d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C46 H50 Cl Mn2 N9 O8'
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_audit_update_record
;
2015-05-08 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                78.688(2)
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_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.656
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_exptl_absorpt_correction_T_min  0.8585
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_exptl_crystal_colour            BROWN
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       RECTANGULAR
_exptl_crystal_F_000             1040
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                6460
_reflns_number_total             8555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01224d2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
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 7035304--7035306.cif.
;
_cod_original_cell_volume        2353.23(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035306