Preparation and Study of a Family of Dinuclear Ru(II) Complexes That Catalyze the Decomposition of Water
Zeping Deng; Huan-Wei Tseng; Ruifa Zong; Dong Wang; Randolph Thummel; Inorganic Chemistry 47 (2008) 1835–1848; doi:10.1021/ic7010875

data_4303996
_publ_section_title
;
Preparation and Study of a Family of Dinuclear Ru(II) Complexes That
Catalyze the Decomposition of Water
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1835
_journal_page_last               1848
_journal_paper_doi               10.1021/ic7010875
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C58 H48 N12 Cl Ru2 3+, 3 P F6 -, 2.5 C3 H6 O, 2 H2 O'
_chemical_formula_sum            'C65.5 H67 Cl F18 N12 O4.5 P3 Ru2'
_chemical_formula_weight         1766.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.743(1)
_cell_angle_beta                 74.697(1)
_cell_angle_gamma                71.138(1)
_cell_formula_units_Z            2
_cell_length_a                   12.4189(7)
_cell_length_b                   15.5016(9)
_cell_length_c                   19.7313(12)
_cell_measurement_reflns_used    7544
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      1.70
_cell_volume                     3458.7(4)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v6.12 (G.M. Sheldrick, 2001)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 2001)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-Nonius APEX II CCD'
_diffrn_measurement_method       CCD
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15611
_diffrn_reflns_theta_full        23.59
_diffrn_reflns_theta_max         23.59
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.8969
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Very dark lavender'
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat column'
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         10256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.624
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+21.7798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1769
_reflns_number_gt                7177
_reflns_number_total             10256
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic7010875-file001.cif
_cod_data_source_block           rucomplex
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_formula_sum        'C65.5 H67 N12 O4.5 Cl F18 P3 Ru2'
_cod_database_code               4303996