Localization versus Delocalization in Chiral Single Component Conductors of Gold Bis(dithiolene) Complexes.
Branzea, Diana G.; Pop, Flavia; Auban-Senzier, Pascale; Clérac, Rodolphe; Alemany, Pere; Canadell, Enric; Avarvari, Narcis; Journal of the American Chemical Society 138 (2016) 6838–6851; doi:10.1021/jacs.6b03342

data_4130427
_publ_section_title
;
 Localization versus Delocalization in Chiral Single Component Conductors
 of Gold Bis(dithiolene) Complexes.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6838
_journal_page_last               6851
_journal_paper_doi               10.1021/jacs.6b03342
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C12 H16 Ni S8'
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_chemical_formula_weight         475.44
_space_group_IT_number           1
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_atom_sites_solution_primary     direct
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_audit_creation_method           SHELXL-97
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_cell_measurement_theta_min      3.60
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_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  area_detector
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_diffrn_reflns_number            10223
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    1.975
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       prism
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.2
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_R_factor_all          0.0415
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+0.0786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                3728
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b03342_si_002.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4130427