Synthesis and Reactivity of Tris(7-azaindolyl)boratoruthenium Complex. Comparison with Poly(methimazolyl)borate Analogue
Saito, Tomoyuki; Kuwata, Shigeki; Ikariya, Takao; Chemistry Letters 35 (2006) 1224–; doi:10.1246/cl.2006.1224

data_8000093
_publ_section_title
;
 Synthesis and Reactivity of Tris(7-azaindolyl)boratoruthenium Complex.
 Comparison with Poly(methimazolyl)borate Analogue
;
_journal_issue                   11
_journal_name_full               'Chemistry Letters'
_journal_page_first              1224
_journal_paper_doi               10.1246/cl.2006.1224
_journal_volume                  35
_journal_year                    2006
_chemical_formula_moiety         'C31 H31 B N6 Ru '
_chemical_formula_sum            'C31 H31 B N6 Ru'
_chemical_formula_weight         599.51
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.052(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.69(2)
_cell_length_b                   11.868(10)
_cell_length_c                   14.23(1)
_cell_measurement_reflns_used    5813
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      3.3
_cell_volume                     2811(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9847
_diffrn_measured_fraction_theta_max 0.9080
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12341
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.92
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         3.39
_refine_diff_density_min         -1.21
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1884 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.25(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5061
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                4843
_reflns_number_total             6138
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            35-1224sup1.cif
_cod_data_source_block           '__Compound1'
_cod_original_cell_volume        2812.4(44)
_cod_original_formula_sum        'C31 H31 B N6 Ru '
_cod_database_code               8000093