Reactions of Acetonitrile Coordinated to a Nitrosylruthenium Complex with H2O or CH3OH under Mild Conditions: Structural Characterization of Imido-Type Complexes
Hirotaka Nagao; Toshiyuki Hirano; Naotoshi Tsuboya; Soni Shiota; Masao Mukaida; Takao Oi; Mikio Yamasaki; Inorganic Chemistry 41 (2002) 6267–6273; doi:10.1021/ic011241q

data_4318881
_publ_contact_author_address
;
Department of Chemistry, Faculty of Science and Technology, Sophia University,
Kioi-cho 7-1, Chiyoda-ku, Tokyo 102-8554, Japan
;
_publ_contact_author_email       ' h-nagai@sophia.ac.jp '
_publ_contact_author_fax         ' 81-3-3238-3361 '
_publ_contact_author_name        ' Hirotaka Nagao '
_publ_contact_author_phone       ' 81-3-3238-3448 '
_publ_section_title
;
 Reactions of Acetonitrile Coordinated to a Nitrosylruthenium Complex with
 H2O or CH3OH under Mild Conditions: Structural Characterization of
 Imido-Type Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6267
_journal_page_last               6273
_journal_paper_doi               10.1021/ic011241q
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C29 H27 F12 N7 P2 Ru'
_chemical_formula_weight         864.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.14(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.948(2)
_cell_length_b                   23.969(3)
_cell_length_c                   12.937(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.4
_cell_volume                     3431.7(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8223
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.52
_refine_ls_goodness_of_fit_ref   1.382
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7853
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.10000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2461
_reflns_number_gt                4420
_reflns_number_total             7876
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic011241q_2.cif
_cod_data_source_block           '[Ru(py)(CH3CN)(bpy)2](PF6)2'
_cod_original_formula_sum        'C29 H27 F12 N7 P2 Ru '
_cod_database_code               4318881