Chlorido(η^6^-<i>N</i>^2^-diphenylphosphanyl-<i>N</i>^1^,<i>N</i>^1^-diisopropyl-4-methoxybenzamidine-κ<i>P</i>)(triphenylphosphane-κ<i>P</i>)ruthenium(II) trifluoromethansulfonate acetone disolvate
Kéchaou-Perrot, Manel; Vendier, Laure; Igau, Alain; Acta Crystallographica Section E 69 (2013) m659–m660; doi:10.1107/S1600536813029450

data_2238846
_publ_section_title
;
 Chlorido(\h^6^-<i>N</i>^2^-diphenylphosphanyl-<i>N</i>^1^,<i>N</i>^1^-diisopropyl-4-methoxybenzamidine-\k<i>P</i>)(triphenylphosphane-\k<i>P</i>)ruthenium(II)
 trifluoromethansulfonate acetone disolvate
;
_journal_coeditor_code           CQ2007
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m659
_journal_page_last               m660
_journal_paper_doi               10.1107/S1600536813029450
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Ru Cl (C18 H15 P) (C26 H31 N2 O P)] (C F3 O3 S), 2C3 H6 O'
_chemical_formula_moiety
'C44 H46 Cl N2 O P2 Ru, 2(C3 H6 O), C F3 O3 S'
_chemical_formula_sum            'C51 H58 Cl F3 N2 O6 P2 Ru S'
_chemical_formula_weight         1082.51
_chemical_name_systematic
'Chlorido(\h^6^-<i>N</i>^2^-diphenylphosphanyl-<i>N</i>^1^,<i>N</i>^1^-diisopropyl-4-methoxybenzamidine-\k<i>P</i>)(triphenylphosphane-\k<i>P</i>)ruthenium(II) trifluoromethansulfonate acetone disolvate'
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.864(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6970(2)
_cell_length_b                   15.0260(3)
_cell_length_c                   29.7770(6)
_cell_measurement_reflns_used    14433
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.1029
_cell_measurement_theta_min      3.3094
_cell_volume                     5156.21(17)
_computing_cell_refinement       'CrysAlis  CCD (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis  CCD (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur (Eos, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            43527
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.9325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         10532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+6.3129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                8192
_reflns_number_total             10532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cq2007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238846