Oxo-Bridge Scenario behind Single-Site Water-Oxidation Catalysts.
López, Isidoro; Maji, Somnath; Benet-Buchholz, J; Llobet, Antoni; Inorganic chemistry 54 (2015) 658–666; doi:10.1021/ic502603e

data_4341996
_publ_section_title
;
 Oxo-Bridge Scenario behind Single-Site Water-Oxidation Catalysts.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              658
_journal_page_last               666
_journal_paper_doi               10.1021/ic502603e
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C84 H66 F36 N18 O3 P6 Ru4'
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_atom_sites_solution_primary     direct
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_cell_angle_alpha                90.00
_cell_angle_beta                 101.484(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.078(2)
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_cell_measurement_reflns_used    9859
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_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
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_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    Sir2011
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_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
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;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support whith MicroMount'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0837
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_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
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_platon_squeeze_details
;
In order to avoid highly disordered acetonitrile molecules the program Squeeze
was used. In total 6 diferent positions with disordered acetonitrile molecules
were localized in the inital structure model.
Squeeze integrated on Platon: A.L.Speek (200)) Acta Cryst. D65, 148-155.
;
_refine_diff_density_max         1.893
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0928P)^2^+7.1605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1835
_reflns_number_gt                13046
_reflns_number_total             19621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502603e_si_002.cif
_cod_data_source_block           S04_s25oct12_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341987--4341996.cif.
;
_cod_original_cell_volume        10735(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4341996