The importance of unconventional C–H•••π(SCN) interactions in stabilizing the unexpected syn/anti arrangement of pendant alkoxy side arms in two manganese(IV) Schiff base complexes: Exploration of catechol oxidase and phenoxazinone synthase like activities
Chattopadhyay, Shouvik; Sarkar, Nandita; Harms, Klaus; Frontera, Antonio; New J. Chem. 41 (2017) 8053–8065; doi:10.1039/C7NJ00766C

data_7056346
_publ_section_title
;
 The importance of unconventional C--H&#x2022;&#x2022;&#x2022;\p(SCN)
 interactions in stabilizing the unexpected syn/anti arrangement of
 pendant alkoxy side arms in two manganese(IV) Schiff base complexes:
 Exploration of catechol oxidase and phenoxazinone synthase like
 activities
;
_journal_issue                   16
_journal_name_full               'New J. Chem.'
_journal_page_first              8053
_journal_page_last               8065
_journal_paper_doi               10.1039/C7NJ00766C
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C22 H27 Cl3 Mn N2 O7'
_chemical_formula_sum            'C22 H27 Cl3 Mn N2 O7'
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_space_group_crystal_system      triclinic
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_audit_update_record
;
2017-06-08 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                66.047(2)
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_cell_angle_gamma                73.682(2)
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_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_diffrn_ambient_temperature      110(2)
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_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
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_diffrn_source                   'microfocus sealed X-ray tube'
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_exptl_absorpt_process_details   ' '
_exptl_crystal_colour            green
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+1.7917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4091
_reflns_number_total             4311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00766c2.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
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7056346
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.669
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_shelx_res_checksum              56682