Portraying the role of halo ligands and the auxiliary part of ligands of mononuclear manganese(iii)-Schiff base complexes in catalyzing phospho‒ester bond hydrolysis
Chakraborty, Tonmoy; Dasgupta, Sanchari; Zangrando, Ennio; Das, Debasis; New Journal of Chemistry 42 (2018) 14933–; doi:10.1039/C8NJ02634C

data_7057598
_publ_section_title
;
 Portraying the role of halo ligands and the auxiliary part of ligands of
 mononuclear manganese(iii)-Schiff base complexes in catalyzing
 phospho--ester bond hydrolysis
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14933
_journal_paper_doi               10.1039/C8NJ02634C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C30 H40 Mn N6 O2 S3, C S N, H2 O'
_chemical_formula_sum            'C31 H42 Mn N7 O3 S3'
_chemical_formula_weight         711.83
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2018-07-24 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.84
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_computing_cell_refinement       'BRUKER SMART'
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_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
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_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_coefficient_mu    0.605
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
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_refine_ls_abs_structure_details
;
 Flack x determined using 1191 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+22.7900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.2104
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                17560
_reflns_number_total             28315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02634c2.cif
_cod_data_source_block           5
_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 

 Adding full bibliography for 7057596--7057602.cif.
;
_cod_original_cell_volume        3460.7(8)
_cod_database_code               7057598
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
'Bruker (2009). SADABS Bruker AXS Inc., Madison, Wisconsin, USA.'
_shelx_res_checksum              42067