The interconversion of formic acid and hydrogen/carbon dioxide using a binuclear ruthenium complex catalyst
Gao, Yuan; Kuncheria, Joshi K.; Jenkins, Hilary A.; Puddephatt, Richard J.; Yap, Glenn P. A.; Journal of the Chemical Society, Dalton Transactions  (2000) 3212–; doi:10.1039/b004234j

data_7009884
_publ_section_title
;
 The interconversion of formic acid and hydrogen/carbon dioxide using a
 binuclear ruthenium complex catalyst
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3212
_journal_paper_doi               10.1039/b004234j
_journal_year                    2000
_chemical_formula_sum            'C55 H44 B F4 O5 P4 Ru2'
_chemical_formula_weight         1197.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.511(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4371(11)
_cell_length_b                   17.804(3)
_cell_length_c                   27.390(4)
_cell_measurement_temperature    295(2)
_cell_volume                     6059.1(15)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\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  0.1704
_diffrn_reflns_av_sigmaI/netI    0.1792
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21833
_diffrn_reflns_theta_max         20.78
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.2354
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.627
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.0019(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.272
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         5208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_restrained_S_obs      1.272
_refine_ls_R_factor_all          0.2108
_refine_ls_R_factor_obs          0.1154
_refine_ls_shift/esd_max         0.465
_refine_ls_shift/esd_mean        0.065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4324
_refine_ls_wR_factor_obs         0.3287
_reflns_number_observed          3101
_reflns_number_total             6280
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004234j.txt
_cod_data_source_block           ruh
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6059.2(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7009884