Chloro(1-{3-[2-(diphenylphosphanyl-κ<i>P</i>)ethyl]-η^6^-benzyl}-3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)ruthenium(II) trifluoromethanesulfonate
Therrien, Bruno; Ward, Thomas R.; Acta Crystallographica Section C 56 (2000) e561–e561; doi:10.1107/S0108270100015705

data_2011636
_publ_section_title
;Chloro(1-{3-[2-(diphenylphosphanyl-\k<i>P</i>)ethyl]-\h^6^-benzyl}-3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)ruthenium(II)
 trifluoromethanesulfonate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e561
_journal_page_last               e561
_journal_paper_doi               10.1107/S0108270100015705
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ru Cl (C26 H27 N2 P1)] (C F3 O3 S1)'
_chemical_formula_moiety         'C26 H27 Cl N2 P Ru 1+, C F3 O3 S1 1-'
_chemical_formula_sum            'C27 H27 Cl F3 N2 O3 P Ru S'
_chemical_formula_weight         684.06
_chemical_name_systematic
;
Chloro[eta^6^:eta^1^:eta^1^-{1-(3-(2-(diphenylphosphanyl)ethyl)benzyl)
-3,5-dimethyl-1H-pyrazole}]ruthenium(II) trifluoromethanesulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.1980(10)
_cell_angle_beta                 92.1390(10)
_cell_angle_gamma                98.9680(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3674(3)
_cell_length_b                   11.0111(3)
_cell_length_c                   13.6724(4)
_cell_measurement_reflns_used    3988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      1.50
_cell_volume                     1387.57(7)
_computing_cell_refinement       'SAINT (Siemens 1994-1996)'
_computing_data_collection       'SMART (Siemens 1994-1996)'
_computing_data_reduction        SAINT
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .977
_diffrn_measured_fraction_theta_max .878
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method
;
\w scans, 1271 frames, 0.30\%, 20 s, detector distance
5.5 cm, detector angle 23.0\%
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .039
_diffrn_reflns_av_sigmaI/netI    .0523
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6978
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .847
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .08
_refine_diff_density_max         .538
_refine_diff_density_min         -.840
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          .075
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0109P)^2^+4.6884P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .120
_reflns_number_gt                4074
_reflns_number_total             5008
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0428.cif
_cod_data_source_block           I
_cod_database_code               2011636
_cod_database_fobs_code          2011636