Turning dihydrogen gas into a strong acid. Formation and reactions of the very acidic ruthenium dihydrogen complexes trans-[Ru(H2)(CNH){PPh2(CH2)nPPh2}2][O3SCF3]2 (n = 2 or 3)
Fong, Tina P.; Lough, Alan J.; Morris, Robert H.; Mezzetti, Antonio; Rocchini, Eliana; Rigo, Pierluigi; Journal of the Chemical Society, Dalton Transactions  (1998) 2111–; doi:10.1039/a803256d

data_7028009
_publ_section_title
;
 Turning dihydrogen gas into a strong acid. Formation and reactions of the
 very acidic ruthenium dihydrogen complexes
 trans-[Ru(H2)(CNH){PPh2(CH2)nPPh2}2][O3SCF3]2 (n&#x2005;=&#x2005;2 or
 3)&#x200A;
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2111
_journal_paper_doi               10.1039/a803256d
_journal_year                    1998
_chemical_formula_sum            'C55 H49 F6 N O6 P4 Ru S2'
_chemical_formula_weight         1223.02
_space_group_IT_number           14
_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                 93.210(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8064(12)
_cell_length_b                   22.121(2)
_cell_length_c                   25.213(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5460.8(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11354
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.552
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             2496
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_obs          0.0366
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0915
_refine_ls_wR_factor_obs         0.0863
_reflns_number_observed          7908
_reflns_number_total             10774
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            D803256sup1.cif
_cod_data_source_block           s9724a
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0412P)^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^)+(0.0412P)^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        5460.6(11)
_cod_database_code               7028009