Switching and redox isomerism in first-row transition metal complexes containing redox active Schiff base ligands.
Sasmal, Ashok; Garribba, Eugenio; Gómez-García, Carlos J; Desplanches, Cédric; Mitra, Samiran; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15958–15967; doi:10.1039/c4dt01699h

data_7031906
_publ_section_title
;
 Switching and redox isomerism in first-row transition metal complexes
 containing redox active Schiff base ligands.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15958
_journal_page_last               15967
_journal_paper_doi               10.1039/c4dt01699h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C40 H46 Cl2 Mn N2 O4'
_chemical_formula_weight         744.63
_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'
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_cell_length_c                   14.7605(7)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.28
_cell_volume                     2049.50(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014(Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013(Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31190
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
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_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         1.715
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Bruker AXS)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       Block
_exptl_crystal_F_000             782.0
_exptl_crystal_size_max          0.16
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.755
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         9351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+1.5197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6932
_reflns_number_total             9351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01699h2.cif
_cod_data_source_block           1
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031906--7031910.cif.
;
_cod_database_code               7031906
_shelxl_version_number           2014-3
_shelx_res_checksum              9917