Insights into Hydrogen Generation from Formic Acid Using Ruthenium Complexes
Morris, David J.; Clarkson, Guy J.; Wills, Martin; Organometallics 28 (2009) 4133–; doi:10.1021/om900099u

data_4069242
_publ_section_title
;
 Insights into Hydrogen Generation from Formic Acid Using Ruthenium
 Complexes
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              4133
_journal_paper_doi               10.1021/om900099u
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C48.5 H35 O17 P2 Ru4'
_chemical_formula_weight         1355.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.820(5)
_cell_angle_beta                 87.232(6)
_cell_angle_gamma                75.897(5)
_cell_formula_units_Z            1
_cell_length_a                   9.5639(6)
_cell_length_b                   11.4608(6)
_cell_length_c                   12.9746(10)
_cell_measurement_reflns_used    7402
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      2.65
_cell_volume                     1374.93(16)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19496
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         9094
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                5401
_reflns_number_total             9094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900099u_si_003.cif
_cod_data_source_block           dm5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1374.93(15)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C48.50 H35 O17 P2 Ru4'
_cod_database_code               4069242