A mixed chloride/trifluoromethanesulfonate ligand species in a ruthenium(II) complex
Santiso-Quinones, Gustavo; Rodriguez-Lugo, Rafael E.; Acta Crystallographica Section C 69 (2013) 859–861; doi:10.1107/S0108270113019057

data_2019088
_publ_section_title
;
 A mixed chloride/trifluoromethanesulfonate ligand species in a
 ruthenium(II) complex
;
_journal_coeditor_code           SF3205
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              859
_journal_page_last               861
_journal_paper_doi               10.1107/S0108270113019057
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
;
[Ru (Cl)0.91 (C F3 S O3)0.09 (C6 H8 N2) (C15 H13 N) (C18 H15 P)]
C F3 S O3, 0.91C H2 Cl2
;
_chemical_formula_moiety
'C39.09 H36 Cl0.91 F0.26 N3 O0.26 P Ru S0.09 +, C F3 O3 S -, 0.91(C H2 Cl2)'
_chemical_formula_sum            'C41 H37.83 Cl2.74 F3.26 N3 O3.26 P Ru S1.09'
_chemical_formula_weight         950.79
_chemical_name_systematic
;[2-(Aminomethyl)pyridine-\k^2^<i>N</i>,<i>N</i>'][chlorido/trifluoromethanesulfonato(0.91/0.09)][(10,11-\h)-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-amine-\k<i>N</i>](triphenylphosphane-\k<i>P</i>)ruthenium(II)
trifluoromethanesulfonate dichloromethane 0.91-solvate,
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.019(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.374(3)
_cell_length_b                   15.875(3)
_cell_length_c                   17.235(3)
_cell_measurement_reflns_used    6919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.30
_cell_volume                     3923.1(13)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37064
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.8072
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1933
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.599
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         6919
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0348P)^2^+4.7300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                5507
_reflns_number_total             6919
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            sf3205.cif
_cod_data_source_block           I
_cod_original_cell_volume        3923.1(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019088
_cod_database_fobs_code          2019088