Ligand Exchange Reaction on a Ru(II)-Pheox Complex as a Mechanistic Study of Catalytic Reactions.
Nakagawa, Yoko; Imokawa, Yusuke; Fujisawa, Ikuhide; Nakayama, Naofumi; Goto, Hitoshi; Chanthamath, Soda; Shibatomi, Kazutaka; Iwasa, Seiji; ACS omega 3 (2018) 11286–11289; doi:10.1021/acsomega.8b01510

data_4516085
_publ_section_title
;
 Ligand Exchange Reaction on a Ru(II)-Pheox Complex as a Mechanistic Study
 of Catalytic Reactions.
;
_journal_issue                   9
_journal_name_full               'ACS omega'
_journal_page_first              11286
_journal_page_last               11289
_journal_paper_doi               10.1021/acsomega.8b01510
_journal_volume                  3
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
C15 H12 O N Ru 1+, C5 H5 N, 3(C2 H3 N), P F6 1-, 0.33(C2 H3 N)
;
_chemical_formula_sum            'C26.67 H27 F6 N5.33 O P Ru'
_chemical_formula_weight         684.24
_chemical_name_common
;
(pyridine)(acetonitrile)3-Ru(II)-phenyloxazoline
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   28.322(2)
_cell_length_b                   28.322(2)
_cell_length_c                   9.9011(10)
_cell_measurement_reflns_used    5306
_cell_measurement_temperature    295.1500
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      2.2181
_cell_volume                     6878.0(10)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Ortep-3 ver.2 (L.J. Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, Cascarano et al, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17058
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.22
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7688
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3108
_exptl_crystal_recrystallization_method
;
Re-crystallisation from solvent: dichloromethane/hexane
;
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6735
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+2.0980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                5667
_reflns_number_total             6735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao8b01510_si_002.cif
_cod_data_source_block           iwasa111
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6878.0(11)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4516085