New Series of Dinuclear Ruthenium(II) Complexes Synthesized Using Photoisomerization for Efficient Water Oxidation Catalysis.
Hirahara, Masanari; Nagai, Sho; Takahashi, Kosuke; Saito, Kenji; Yui, Tatsuto; Yagi, Masayuki; Inorganic chemistry 54 (2015) 7627–7635; doi:10.1021/acs.inorgchem.5b01264

data_4343999
_publ_section_title
;
 New Series of Dinuclear Ruthenium(II) Complexes Synthesized Using
 Photoisomerization for Efficient Water Oxidation Catalysis.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7627
_journal_page_last               7635
_journal_paper_doi               10.1021/acs.inorgchem.5b01264
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C57 H41 B3 Cl F12 N11 O Ru2'
_chemical_formula_weight         1394.01
_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                99.801(6)
_cell_angle_beta                 96.207(8)
_cell_angle_gamma                91.836(5)
_cell_formula_units_Z            2
_cell_length_a                   12.4423(14)
_cell_length_b                   14.0988(17)
_cell_length_c                   16.284(2)
_cell_measurement_reflns_used    5083
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.77
_cell_volume                     2794.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury375R/M CCD (XtaLAB mini)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.1211
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29115
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         12844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.1344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                7615
_reflns_number_total             12844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01264_si_003.cif
_cod_data_source_block           pp-Ru2Cl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity' tag as specified in the
replacement file
'/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3376 2015-05-07 07:48:27Z andrius 

 Adding full bibliography for 4343999--4344001.cif.
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_cod_database_code               4343999