The useful properties of H2O as a ligand of a hydrogenase mimic.
Zheng, Chunbai; Kim, Kyoungmok; Matsumoto, Takahiro; Ogo, Seiji; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2218–2225; doi:10.1039/b921273f

data_7024780
_publ_section_title
;
 The useful properties of H2O as a ligand of a hydrogenase mimic.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2218
_journal_page_last               2225
_journal_paper_doi               10.1039/b921273f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C26 H41 B2 F8 N3 Ni Ru S2'
_chemical_formula_weight         793.13
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Thu Oct 1 02:41:41 2009'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 101.6262(21)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.4619(61)
_cell_length_b                   7.8365(11)
_cell_length_c                   21.6651(36)
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     6063.4(17)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_measurement_device_type  'Rigaku/MSC Saturn 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       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37394
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             3232.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6935
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.0022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.02900(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                5463
_reflns_number_total             6935
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b921273f.txt
_cod_data_source_block           '_090928NiRuBzpy'
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C26 H41 B2 F8 N3 Ni Ru S2 '
_cod_database_code               7024780