(Glycol-κ^2^<i>O</i>,<i>O</i>')nitrosyl(η^5^-pentamethylcyclopentadienyl)ruthenium(II) bis(trifluoromethanesulfonate)
Munie, Semeret; Larsen, Anna; Gembicky, Milan; Acta Crystallographica Section E 64 (2008) m293–m293; doi:10.1107/S1600536807067426

data_2217409
_publ_section_title
;(Glycol-\k^2^<i>O</i>,<i>O</i>')nitrosyl(\h^5^-pentamethylcyclopentadienyl)ruthenium(II)
 bis(trifluoromethanesulfonate)
;
_journal_coeditor_code           BG2160
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m293
_journal_page_last               m293
_journal_paper_doi               10.1107/S1600536807067426
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ru (C10 H15) (N O) (C2 H6 O2)] (C F3 O3 S)2'
_chemical_formula_moiety         'C12 H21 N O3 Ru, 2(C F3 O3 S)'
_chemical_formula_sum            'C14 H21 F6 N O9 Ru S2'
_chemical_formula_weight         626.51
_chemical_name_common            '[Cp*Ru(egly)NO](Triflate)2'
_chemical_name_systematic
;
(Glycol-\k^2^O,O')nitrosyl(\h^5^-pentamethylcyclopentadienyl)ruthenium(II)
bis(trifluoromethanesulfonate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.2950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5593(2)
_cell_length_b                   30.5443(7)
_cell_length_c                   8.8608(2)
_cell_measurement_reflns_used    6176
_cell_measurement_temperature    90.0(10)
_cell_measurement_theta_max      27.098
_cell_measurement_theta_min      2.394
_cell_volume                     2315.96(9)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90.0(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30259
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.8328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+1.8018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                4513
_reflns_number_total             5102
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2160.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217409
_cod_database_fobs_code          2217409