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_4345834
_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         'C36 H26 N6 Ru'
_chemical_formula_sum            'C36 H26 N6 Ru'
_chemical_formula_weight         643.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.040(6)
_cell_angle_beta                 72.079(5)
_cell_angle_gamma                71.060(5)
_cell_formula_units_Z            4
_cell_length_a                   11.487(2)
_cell_length_b                   15.713(3)
_cell_length_c                   17.077(4)
_cell_measurement_reflns_used    7945
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      1.3
_cell_volume                     2772.4(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0821
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_number            22808
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.9476
_exptl_absorpt_correction_T_min  0.9310
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.385
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7945
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_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.2401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                4969
_reflns_number_total             7945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b03163_si_002.cif
_cod_data_source_block           4
_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_sg_symbol_H-M      P-1
_cod_database_code               4345834