(<i>R</i>,<i>R</i>~Fc~,<i>S</i>~Ru~)-Chlorido(η^6^-<i>p</i>-cymene){1-[1-(diphenylphosphanyl)ethyl]-2-[2-(diphenylphosphanyl)phenyl]ferrocene-κ^2^<i>P</i>,<i>P</i>'}ruthenium(II) hexafluoridophosphate
Schuecker, Raffael; Weissensteiner, Walter; Mereiter, Kurt; Acta Crystallographica Section E 67 (2011) m1379–m1380; doi:10.1107/S1600536811036506

data_2231965
_publ_section_title
;
 (<i>R</i>,<i>R</i>~Fc~,<i>S</i>~Ru~)-Chlorido(\h^6^-<i>p</i>-cymene){1-[1-(diphenylphosphanyl)ethyl]-2-[2-(diphenylphosphanyl)phenyl]ferrocene-\k^2^<i>P</i>,<i>P</i>'}ruthenium(II)
 hexafluoridophosphate
;
_journal_coeditor_code           KP2346
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1379
_journal_page_last               m1380
_journal_paper_doi               10.1107/S1600536811036506
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Fe Ru Cl (C5 H5) (C10 H14) (C37 H31 P2)] P F6'
_chemical_formula_moiety         'C52 H50 Cl Fe P2 Ru +, F6 P -'
_chemical_formula_sum            'C52 H50 Cl F6 Fe P3 Ru'
_chemical_formula_weight         1074.20
_chemical_name_common            '1344 [RuCl(p-cym)(Walphos-002-1)]PF6'
_chemical_name_systematic
;
(<i>R</i>,<i>R</i>~Fc~,<i>S</i>~Ru~)-Chlorido(\h^6^-<i>p</i>-cymene){1-[1-
(diphenylphosphanyl)ethyl]-2-[2-(diphenylphosphanyl)phenyl]ferrocene-
\k^2^<i>P</i>,<i>P</i>'}ruthenium(II) hexafluoridophosphate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 97.378(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7479(8)
_cell_length_b                   15.8091(10)
_cell_length_c                   22.8897(15)
_cell_measurement_reflns_used    8771
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.21
_cell_volume                     4574.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEXII (Bruker, 2008)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa 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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            84544
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.291
_refine_ls_abs_structure_details 'Flack (1983), 12869 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.005(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         26641
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.7880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                25880
_reflns_number_total             26641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            kp2346.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               2231965
_cod_database_fobs_code          2231965