New Approach to Ru(II) Pincer Ligand Chemistry. Bis(tert-butylaminomethyl)pyridine Coordinated to Ruthenium(II)
Christian Gemel; Kirsten Folting; Kenneth G. Caulton; Inorganic Chemistry 39 (2000) 1593–1597; doi:10.1021/ic990737t

data_5000350
_publ_section_title
;
New Approach to Ru(II) Pincer Ligand Chemistry.
Bis(tert-butylaminomethyl)pyridine Coordinated to Ruthenium(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1593
_journal_page_last               1597
_journal_paper_doi               10.1021/ic990737t
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C17 H33 Cl2 N3 O1 Ru1 S1 , C1 H2 Cl2'
_chemical_formula_sum            'C18 H35 Cl4 N3 O Ru S'
_chemical_formula_weight         584.442
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 109.30(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.353(2)
_cell_length_b                   11.228(1)
_cell_length_c                   17.536(2)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    110
_cell_measurement_theta_max      10.55
_cell_measurement_theta_min      9.52
_cell_volume                     2481.3(9)
_diffrn_ambient_temperature      110
_diffrn_crystal_treatment
;
     The single crystal used for the data collection was obtained
by cleaving a very large crystal.  The crystal shattered upon
cleaving, leaving pieces with uneven surfaces.  The one selected
for investigation was an irregular triangular prism. _diffrn_radiation_type
;
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11184
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         27.5831
_diffrn_reflns_theta_min         3.05495
_diffrn_standards_decay_%        -1.5
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.1614
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.2
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       -0.00000012(5)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.0201
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4782
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.0063
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.05F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0319
_reflns_number_gt                4782
_reflns_number_total             5738
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H35 Cl4 N3 O1 Ru1 S1'
_cod_database_code               5000350