[<i>mer,trans</i>-(NN'N)RuCl~2~(NC~5~H~5~)]·C~7~H~8~ {NN'N = 2,6-bis-[(dimethylamino)methyl]pyridine}
Back, Stephan; Rheinwald, Gerd; del Río, Ignacio; van Koten, Gerard; Lang, Heinrich; Acta Crystallographica Section E 57 (2001) m444–m445; doi:10.1107/S1600536801014878

data_2200684
_publ_section_title
;
 [<i>mer,trans</i>-(NN'N)RuCl~2~(NC~5~H~5~)]&#x00B7;C~7~H~8~ {NN'N =
 2,6-bis-[(dimethylamino)methyl]pyridine}
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m444
_journal_page_last               m445
_journal_paper_doi               10.1107/S1600536801014878
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ru Cl2 (C11 H19 N3) (C5 H5 N)], C7 H8'
_chemical_formula_moiety         'C16 H24 Cl2 N4 Ru, C7 H8'
_chemical_formula_sum            'C23 H32 Cl2 N4 Ru'
_chemical_formula_weight         536.50
_chemical_name_systematic
;mer,trans-{2,6-bis[(dimethylamino)methyl]pyridine}dichloropyridineruthenium(II)
toluene
 solvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.71090(10)
_cell_length_b                   14.1115(2)
_cell_length_c                   27.0317(3)
_cell_measurement_reflns_used    31497
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      38.62
_cell_measurement_theta_min      1.51
_cell_volume                     4848.67(10)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ZORTEP (Zsolnai & Huttner, 1994)'
_computing_publication_material  SHELX97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .680
_diffrn_measured_fraction_theta_max .680
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0405
_diffrn_reflns_av_sigmaI/netI    .0328
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            43809
_diffrn_reflns_theta_full        38.62
_diffrn_reflns_theta_max         38.62
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    .884
_exptl_absorpt_correction_T_max  .451
_exptl_absorpt_correction_T_min  .374
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          1.20
_exptl_crystal_size_mid          1.20
_exptl_crystal_size_min          .90
_refine_diff_density_max         2.073
_refine_diff_density_min         -1.860
_refine_ls_extinction_coef       .00058(9)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         9359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          .0690
_refine_ls_R_factor_gt           .0515
_refine_ls_shift/su_max          .015
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0208P)^2^+13.1818P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1171
_reflns_number_gt                7687
_reflns_number_total             9359
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6084.cif
_cod_data_source_block           II
_cod_database_code               2200684
_cod_database_fobs_code          2200684