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_4341995
_publ_section_title
;
 Oxo-Bridge Scenario behind Single-Site Water-Oxidation Catalysts.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
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_journal_paper_doi               10.1021/ic502603e
_journal_volume                  54
_journal_year                    2015
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; 
 ? 
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_atom_sites_solution_primary     direct
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_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
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;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support whith MicroMount'
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -20
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_exptl_absorpt_coefficient_mu    0.964
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1251
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_refine_diff_density_max         3.677
_refine_diff_density_min         -0.976
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11330
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+8.1295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                9128
_reflns_number_total             11330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502603e_si_002.cif
_cod_data_source_block           S03_is21jul11_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 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C83.20 H65.20 Cl6 F4 N16 O32.60 Ru4'
_cod_database_code               4341995