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_4314349
_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         'C13.50 H13 N3 O6.50 Ru '
_chemical_formula_sum            'C13.5 H13 N3 O6.5 Ru'
_chemical_formula_weight         422.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.07(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.120(1)
_cell_length_b                   16.650(1)
_cell_length_c                   11.510(1)
_cell_measurement_reflns_used    221
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1536.7(3)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9305
_diffrn_measured_fraction_theta_max 0.9305
_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  0.022
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10759
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.809
_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            brown
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             844.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.77
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.370
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3273
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0035Fo^2^ + 3.0000\s^2^(Fo) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                3257
_reflns_number_total             3273
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0344261si20030422_072808_1.cif
_cod_data_source_block           '_cis-[Ru(NO)(OCH3)(pyca)2](type1)'
_cod_original_cell_volume        1536.7(2)
_cod_original_formula_sum        'C13.50 H13 N3 O6.50 Ru '
_cod_database_code               4314349