Regulation of Geometry around the Ruthenium Center of Bis(2-pyridinecarboxylato) Complexes by the Nitrosyl Moiety: Syntheses, Structures, and Theoretical Studies
Toshiyuki Hirano; Takao Oi; Hirotaka Nagao; Keiji Morokuma; Inorganic Chemistry 42 (2003) 6575–6583; doi:10.1021/ic0344261

data_4314350
_publ_section_title
;
 Regulation of Geometry around the Ruthenium Center of
 Bis(2-pyridinecarboxylato) Complexes by the Nitrosyl Moiety: Syntheses,
 Structures, and Theoretical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6575
_journal_page_last               6583
_journal_paper_doi               10.1021/ic0344261
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C14 H24 Cl3 N3 O3 Ru '
_chemical_formula_sum            'C14 H24 Cl3 N3 O3 Ru'
_chemical_formula_weight         489.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.05(2)
_cell_angle_beta                 82.23(1)
_cell_angle_gamma                81.94(1)
_cell_formula_units_Z            2
_cell_length_a                   7.631(1)
_cell_length_b                   9.669(1)
_cell_length_c                   13.627(1)
_cell_measurement_reflns_used    3587
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     981.03(19)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9349
_diffrn_measured_fraction_theta_max 0.9349
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7324
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             496.00
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.55
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4197
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s^2^(Fo) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                3810
_reflns_number_total             4197
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0344261si20030422_072808_2.cif
_cod_data_source_block           '__(C2H5)4N[RuNOCl3pyca]'
_cod_original_cell_volume        981.1(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C14 H24 Cl3 N3 O3 Ru '
_cod_database_code               4314350