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_7024778
_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_moiety         'C17 H21 Cl2 N Ru '
_chemical_formula_sum            'C17 H21 Cl2 N Ru'
_chemical_formula_weight         411.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Thu Oct 1 06:51:49 2009'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 97.431(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1947(8)
_cell_length_b                   11.2362(8)
_cell_length_c                   14.256(1)
_cell_measurement_reflns_used    12747
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1619.3(2)
_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 14.62
_diffrn_measured_fraction_theta_full 0.9850
_diffrn_measured_fraction_theta_max 0.9850
_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  0.026
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            340
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             832.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.16
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3667
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.07800(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                3445
_reflns_number_total             3667
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b921273f.txt
_cod_data_source_block           '_rubzpyh2o-3'
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C17 H21 Cl2 N Ru '
_cod_database_code               7024778