2-Propanol vs Glycerol as Hydrogen Source in Catalytic Activation of Transfer Hydrogenation with (η6-Benzene)ruthenium(II) Complexes of Unsymmetrical Bidentate Chalcogen Ligands
Sharma, Alpesh K.; Joshi, Hemant; Sharma, Kamal Nayan; Gupta, Pancham L.; Singh, Ajai K.; Organometallics  (2014) 140702161836008–; doi:10.1021/om500579r

data_4083872
_publ_section_title
;
 2-Propanol vs Glycerol as Hydrogen Source in Catalytic Activation of
 Transfer Hydrogenation with (\h6-Benzene)ruthenium(II) Complexes of
 Unsymmetrical Bidentate Chalcogen Ligands
;
_journal_name_full               Organometallics
_journal_page_first              140702161836008
_journal_paper_doi               10.1021/om500579r
_journal_year                    2014
_chemical_formula_moiety         'C27 H24 Cl N2 Ru S Se, F6 P'
_chemical_formula_sum            'C27 H24 Cl F6 N2 P Ru S Se'
_chemical_formula_weight         769.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 98.057(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4916(16)
_cell_length_b                   19.984(4)
_cell_length_c                   19.078(4)
_cell_measurement_reflns_used    5271
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.31
_cell_volume                     2828.0(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26817
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_T_max  .682
_exptl_absorpt_correction_T_min  .494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          .37
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .18
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+6.2182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                4247
_reflns_number_total             4972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500579r_si_002.cif
_cod_data_source_block           complex3m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4083872