6-(2-Chlorobenzylamino)purinium tetrachlorido(dimethyl sulfoxide-κ<i>O</i>)(nitrosyl-κ<i>N</i>)ruthenate(III) monohydrate
Trávníček, Zdeněk; Matiková-Maľarová, Miroslava; Štěpánková, Kamila; Acta Crystallographica Section E 64 (2008) m545–m546; doi:10.1107/S1600536808006673

data_2218020
_publ_section_title
;
 6-(2-Chlorobenzylamino)purinium tetrachlorido(dimethyl
 sulfoxide-\k<i>O</i>)(nitrosyl-\k<i>N</i>)ruthenate(III) monohydrate
;
_journal_coeditor_code           TK2253
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m545
_journal_page_last               m546
_journal_paper_doi               10.1107/S1600536808006673
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'(C12 H11 Cl N5) [Ru Cl4 (N O) (C2 H6 O S)], H2 O'
_chemical_formula_moiety
'C12 H11 Cl N5 +, C2 H6 Cl4 N O2 Ru S -, H2 O'
_chemical_formula_sum            'C14 H19 Cl5 N6 O3 Ru S'
_chemical_formula_weight         629.73
_chemical_name_systematic
;6-(2-Chlorobenzylamino)purinium
tetrachlorido(dimethyl
 sulfoxide-\k<i>O</i>)(nitrosyl-\k<i>N</i>)ruthenate(III)
monohydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.6229(5)
_cell_length_b                   12.8014(4)
_cell_length_c                   22.6866(16)
_cell_measurement_reflns_used    29289
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.9
_cell_measurement_theta_min      2.6
_cell_volume                     4537.2(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur2 diffractometer with CCD detector'
_diffrn_measurement_method       'rotation method \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.010
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36172
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.25
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3984
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+10.7079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.079
_reflns_number_gt                3588
_reflns_number_total             3984
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2253.cif
_cod_data_source_block           I
_cod_database_code               2218020
_cod_database_fobs_code          2218020