Reduction of Coordinated Acetonitrile to Ethylamine in a Ruthenium Complex byp-Phenylenediamine or Hydroquinone
Singh, Amardeep; Pramanik, Avijit; Das, Gopal; Mondal, Biplab; Organometallics 27 (2008) 6403–; doi:10.1021/om800697n

data_4072247
_publ_section_title
;
 Reduction of Coordinated Acetonitrile to Ethylamine in a Ruthenium
 Complex byp-Phenylenediamine or Hydroquinone
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6403
_journal_paper_doi               10.1021/om800697n
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C27 H23 N8 Ru'
_chemical_formula_weight         560.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 121.60
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.113(3)
_cell_length_b                   10.6297(11)
_cell_length_c                   23.011(2)
_cell_measurement_reflns_used    3355
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.87
_cell_measurement_theta_min      2.61
_cell_volume                     5023.5(9)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33440
_diffrn_reflns_theta_full        26.64
_diffrn_reflns_theta_max         26.64
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       reactangular
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.088
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.419
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+5.2646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                3752
_reflns_number_total             5203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800697n_si_003.cif
_cod_data_source_block           amine
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5023.6(9)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4072247