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_7035305
_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            'C42 H44 Mn2 N6 O4 S2'
_chemical_formula_weight         870.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-08 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
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_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_length_b                   20.424(4)
_cell_length_c                   11.755(3)
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_cell_measurement_temperature    296(2)
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_cell_volume                     2026.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9227
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.9264
_exptl_absorpt_correction_T_min  0.8237
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       RECTANGULAR
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.646
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     255
_refine_ls_number_reflns         3531
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_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+0.7969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                2263
_reflns_number_total             3531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01224d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
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        2026.8(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7035305