Solution Chemistry of a Water-Soluble η2-H2 Ruthenium Complex: Evidence for Coordinated H2 Acting as a Hydrogen Bond Donor
Nathaniel K. Szymczak; Lev N. Zakharov; David R. Tyler; Journal of the American Chemical Society 128 (2006) 15830–15835; doi:10.1021/ja065532f

data_4111183
_publ_section_title
;
 Solution Chemistry of a Water-Soluble \h2-H2 Ruthenium Complex: Evidence
 for Coordinated H2 Acting as a Hydrogen Bond Donor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15830
_journal_page_last               15835
_journal_paper_doi               10.1021/ja065532f
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C36 H80 Cl2 O8 P4 Ru'
_chemical_formula_sum            'C36 H80 Cl2 O8 P4 Ru'
_chemical_formula_weight         936.85
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 108.108(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6618(18)
_cell_length_b                   10.2967(15)
_cell_length_c                   18.735(3)
_cell_measurement_reflns_used    4830
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.28
_cell_volume                     2321.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18726
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.853
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5433
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0611
_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^)+(0.0727P)^2^+6.1473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                4252
_reflns_number_total             5433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja065532fsi20060925_072421.cif
_cod_data_source_block           nks2
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