Aqueous Coordination Chemistry of H2: Why is Coordinated H2 Inert to Substitution by Water intrans-Ru(P2)2(H2)H±type Complexes (P2= a Chelating Phosphine)?
Nathaniel K. Szymczak; Dale A. Braden; Justin L. Crossland; Yevgeniya Turov; Lev N. Zakharov; David R. Tyler; Inorganic Chemistry 48 (2009) 2976–2984; doi:10.1021/ic801884x

data_4301777
_publ_section_title
;
Aqueous Coordination Chemistry of H2: Why is Coordinated H2 Inert to
Substitution by Water intrans-Ru(P2)2(H2)H+-type Complexes (P2= a Chelating
Phosphine)?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2976
_journal_page_last               2984
_journal_paper_doi               10.1021/ic801884x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C12 H36 Cl2 O9 P4 Ru'
_chemical_formula_weight         620.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 118.651(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8376(15)
_cell_length_b                   24.915(4)
_cell_length_c                   9.5442(13)
_cell_measurement_reflns_used    1946
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.29
_cell_volume                     2261.6(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      153(2)
_diffrn_measured_fraction_theta_full 0.949
_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
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9139
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1272
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_refine_ls_number_reflns         2662
_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0497
_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^)+(0.0739P)^2^+5.6041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                2076
_reflns_number_total             2662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801884x_si_002_1.cif
_cod_data_source_block           nate5
_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 
;
_cod_original_cell_volume        2261.6(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301777