Syntheses and Redox Properties of Bis(hydroxoruthenium) Complexes with Quinone and Bipyridine Ligands. Water-Oxidation Catalysis
Tohru Wada; Kiyoshi Tsuge; Koji Tanaka; Inorganic Chemistry 40 (2001) 329–337; doi:10.1021/ic000552i

data_4319154
_publ_contact_author
;
    Koji Tanaka
 Institute for Molecular Science, Okazaki, Japan, 444-8585
;
_publ_contact_author_email       ' ktanaka@ims.ac.jp '
_publ_contact_author_fax         ' 81-564-55-5245 '
_publ_contact_author_phone       ' 81-564-55-7241'
_publ_section_title
;
 Syntheses and Redox Properties of Bis(hydroxoruthenium) Complexes with
 Quinone and Bipyridine Ligands. Water-Oxidation Catalysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              329
_journal_page_last               337
_journal_paper_doi               10.1021/ic000552i
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C44 H28 N6'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
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_audit_creation_date             'Fri Mar  4 16:15:49 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 93.3360(85)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   18.6820(48)
_cell_length_b                   11.6855(29)
_cell_length_c                   14.9353(42)
_cell_measurement_temperature    296
_cell_volume                     3255.0(15)
_computing_cell_refinement       'Bruker SMART SYSTEM'
_computing_data_collection       'Bruker SMART SYSTEM'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_computing_structure_solution    MITHRIL90
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Bruker SMART-1000'
_diffrn_measurement_method       'omega scans'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_number            12867
_diffrn_reflns_reduction_process SAINT
_exptl_absorpt_coefficient_mu_cm 0.787
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.38
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_refine_diff_density_max         -0.38960
_refine_diff_density_min         0.25230
_refine_ls_abs_structure_details none
_refine_ls_goodness_of_fit_obs   3.320
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         863
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.1180
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0730
_cod_data_source_file            ic000552i.cif
_cod_data_source_block           1,8-bis(2,2';6',2"-terpyridyl)anthracene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 41 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:
data name '_exptl_crystal_f000' replaced with '_exptl_crystal_F_000'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        3255(2)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               4319154
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_diffrn_reflns_h_max             -24
_diffrn_reflns_k_min             -13
_diffrn_reflns_k_max             15
_diffrn_reflns_l_min             -17
_diffrn_reflns_l_max             19
_diffrn_theta_max                27.6