Carbonylchlorido[tris(2-aminoethyl)amine]ruthenium(II) chloride
Klüfers, Peter; Zangl, Anna; Acta Crystallographica Section E 63 (2007) m3061–m3061; doi:10.1107/S1600536807058874

data_2216538
_publ_section_title
;
 Carbonylchlorido[tris(2-aminoethyl)amine]ruthenium(II) chloride
;
_journal_coeditor_code           HG2353
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3061
_journal_page_last               m3061
_journal_paper_doi               10.1107/S1600536807058874
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ru Cl (C6 H18 N4) (C O)] Cl'
_chemical_formula_moiety         'C7 H18 Cl N4 O Ru +, Cl -'
_chemical_formula_sum            'C7 H18 Cl2 N4 O Ru'
_chemical_formula_weight         346.22
_chemical_name_common            '[RuCl(CO)(tren)]Cl'
_chemical_name_systematic
;
Carbonylchlorido[tris(2-aminoethyl)amine]ruthenium(II) chloride
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.6790(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1514(2)
_cell_length_b                   8.52680(10)
_cell_length_c                   14.7413(3)
_cell_measurement_reflns_used    3049
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.134
_cell_volume                     1249.57(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1997--2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997), PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'MONTEL, graded multilayered X-ray optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23413
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2001)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0181P)^2^+1.1292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                2562
_reflns_number_total             2863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hg2353.cif
_cod_data_source_block           I
_cod_original_cell_volume        1249.58(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216538
_cod_database_fobs_code          2216538