Crystal structure of cis,fac-{N,N-bis-[(pyridin-2-yl)meth-yl]methyl-amine-κ(3) N,N',N''}di-chlorido-(dimethyl sulfoxide-κS)ruthenium(II).
Trotter, Kasey; Arulsamy, Navamoney; Hulley, Elliott; Acta crystallographica. Section E, Crystallographic communications 71 (2015) m169–70; doi:10.1107/S2056989015014875

data_2311299
_publ_section_title
;
 Crystal structure of
 cis,fac-{N,N-bis-[(pyridin-2-yl)meth-yl]methyl-amine-\k(3)
 N,N',N''}di-chlorido-(dimethyl sulfoxide-\kS)ruthenium(II).
;
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              m169
_journal_page_last               70
_journal_paper_doi               10.1107/S2056989015014875
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ru Cl2 (C13 H15 N3) (C2 H6 O S)]'
_chemical_formula_moiety         'C15 H21 Cl2 N3 O Ru S'
_chemical_formula_sum            'C15 H21 Cl2 N3 O Ru S'
_chemical_formula_weight         463.38
_chemical_name_common
'<i>cis</i>,<i>fac</i>-{<i>N</i>,<i>N</i>-Bis[(pyridin-2-yl)methyl]methylamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}dichlorido(dimethyl sulfoxide-\k<i>S</i>)ruthenium(II)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.7340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.6117(3)
_cell_length_b                   9.3345(2)
_cell_length_c                   27.3451(7)
_cell_measurement_reflns_used    4846
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.61
_cell_volume                     3637.94(14)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            33234
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.726
_diffrn_reflns_theta_min         2.608
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SAINT; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.114
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.916
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         7273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                5265
_reflns_number_total             7273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq2232sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311299
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.868
_shelx_hkl_checksum              63572
_shelx_res_file                  KNT02.res
_shelx_res_checksum              77099