Evidence of the unprecedented conversion of intermolecular proton to water bridging of two phosphoryl ruthenium complexes
Sylvain, Rémy; Vendier, Laure; Bijani, Christian; Santoro, Antonio; Puntoriero, Fausto; Campagna, Sebastiano; Sutra, Pierre; Igau, Alain; New Journal of Chemistry 37 (2013) 3543–; doi:10.1039/c3nj00522d

data_7053185
_publ_section_title
;
 Evidence of the unprecedented conversion of intermolecular proton to
 water bridging of two phosphoryl ruthenium complexes
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3543
_journal_paper_doi               10.1039/c3nj00522d
_journal_volume                  37
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C74 H59 N10 O2 P2 Ru2, 3(F6 P)'
_chemical_formula_sum            'C74 H59 F18 N10 O2 P5 Ru2'
_chemical_formula_weight         1819.3
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.457(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2568(6)
_cell_length_b                   29.2556(13)
_cell_length_c                   15.1819(5)
_cell_measurement_reflns_used    6032
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      60.738
_cell_measurement_theta_min      3.8743
_cell_measurement_wavelength     1.5418
_cell_volume                     7537.4(5)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0894439
_diffrn_orient_matrix_UB_12      0.004949
_diffrn_orient_matrix_UB_13      0.0037498
_diffrn_orient_matrix_UB_21      -0.0000256
_diffrn_orient_matrix_UB_22      0.0438609
_diffrn_orient_matrix_UB_23      0.0561088
_diffrn_orient_matrix_UB_31      0.0158027
_diffrn_orient_matrix_UB_32      -0.0286809
_diffrn_orient_matrix_UB_33      0.0864993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16962
_diffrn_reflns_theta_full        60.82
_diffrn_reflns_theta_max         60.82
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    5.115
_exptl_absorpt_correction_T_max  0.8657
_exptl_absorpt_correction_T_min  0.5714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         5658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1233P)^2^+63.2511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.19
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                4483
_reflns_number_total             5658
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3nj00522d.txt
_cod_data_source_block           remy240112
_cod_database_code               7053185