Aqueous hydrogenation of carbon dioxide catalysed by water-soluble ruthenium aqua complexes under acidic conditions
Hayashi, Hideki; Ogo, Seiji; Fukuzumi, Shunichi; Chemical Communications  (2004) 2714–2715; doi:10.1039/b411633j

data_7111473
_publ_section_title
;
 Aqueous hydrogenation of carbon dioxide catalysed by water-soluble
 ruthenium aqua complexes under acidic conditions
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2714
_journal_page_last               2715
_journal_paper_doi               10.1039/b411633j
_journal_year                    2004
_chemical_formula_moiety
;
[(C6Me6)Ru(4,4'-OMe-bpy)(OH2)](PF6)2(H2O)2
;
_chemical_formula_sum            'C24 H36 F12 N2 O5 P2 Ru'
_chemical_formula_weight         823.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Fri Jul 23 16:59:38 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 106.376(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.511(5)
_cell_length_b                   12.878(4)
_cell_length_c                   16.840(5)
_cell_measurement_reflns_used    8361
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3227.3(17)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9750
_diffrn_measured_fraction_theta_max 0.9750
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25926
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment
'Positions (x, y, z) of H1 and H2 were refined.'
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7212
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.09000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                5317
_reflns_number_total             7212
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b411633jsup1.cif
_cod_data_source_block           '[(C6Me6)Ru(4,4'-OMe-bpy)(OH2)](PF6)2(H2O)2'
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        3227(1)
_cod_original_formula_sum        'C24 H36 F12 N2 O5 P2 Ru '
_cod_database_code               7111473