A weaker donor shows higher oxidation state upon aggregation
Ma, Longfei; Peng, Haili; Lu, Xiaofeng; Liu, Lei; Shao, Xiangfeng; RSC Advances 8 (2018) 17321–; doi:10.1039/C8RA02956C

data_7230628
_publ_section_title
;
 A weaker donor shows higher oxidation state upon aggregation
;
_journal_issue                   31
_journal_name_full               'RSC Advances'
_journal_page_first              17321
_journal_paper_doi               10.1039/C8RA02956C
_journal_volume                  8
_journal_year                    2018
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
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2018-01-23 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
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_cell_angle_alpha                61.486(7)
_cell_angle_beta                 76.191(5)
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_cell_formula_units_Z            2
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_molecular_graphics    'Ortep 3w'
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_diffrn_ambient_temperature      173(1)
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_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_theta_min         3.319
_diffrn_source                   'SuperNova (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.280
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       block
_exptl_crystal_F_000             1250
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+6.9485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                6022
_reflns_number_total             8811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra02956c2.cif
_cod_data_source_block           TTF2_complex_block
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition_gt' since the value was
specified as 'more than' ('>') a certain temperature. The value '>397
K, decomposed' was changed to '397' - it should be numeric and
without a unit designator.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7230628
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.89440
_shelx_estimated_absorpt_t_max   1.0000
_shelx_res_checksum              18468