Role of Mediator and Effects of Temperature on ortho-C-N Bond Fusion Reactions of Aniline Using Ruthenium Templates: Isolation and Characterization of New Ruthenium Complexes of the in-Situ-Generated Ligands.
Roy, Suman K.; Sengupta, Debabrata; Rath, Santi Prasad; Saha, Tanushri; Samanta, Subhas; Goswami, Sreebrata; Inorganic chemistry 56 (2017) 4966–4977; doi:10.1021/acs.inorgchem.6b03163

data_4345832
_publ_section_title
;
 Role of Mediator and Effects of Temperature on ortho-C-N Bond Fusion
 Reactions of Aniline Using Ruthenium Templates: Isolation and
 Characterization of New Ruthenium Complexes of the in-Situ-Generated
 Ligands.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4966
_journal_page_last               4977
_journal_paper_doi               10.1021/acs.inorgchem.6b03163
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C27 H23 Cl3 N5 Ru, F6 P, C H2 Cl2'
_chemical_formula_sum            'C28 H25 Cl5 F6 N5 P Ru'
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_chemical_name_systematic
;
 ?
;
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_space_group_name_H-M_alt        'P n a 21'
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_symmetry_space_group_name_H-M   'P n a 21'
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       plate
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;
 Refined as a perfect inversion twin.
;
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5098
_reflns_number_total             5786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03163_si_002.cif
_cod_data_source_block           1-Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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_original_cell_volume        3352.1(16)
_cod_database_code               4345832
_shelxl_version_number           2013-4
_shelx_res_checksum              81320
_shelx_hkl_checksum              55233