Tetrathiafulvalene-s-tetrazine: versatile platform for donor–acceptor systems and multifunctional ligands
Pop, Flavia; Ding, Jie; Daku, Latévi Max Lawson; Hauser, Andreas; Avarvari, Narcis; RSC Advances 3 (2013) 3218–; doi:10.1039/c3ra21702g

data_7238891
_publ_section_title
;
 Tetrathiafulvalene-s-tetrazine: versatile platform for donor--acceptor
 systems and multifunctional ligands
;
_journal_issue                   10
_journal_name_full               'RSC Advances'
_journal_page_first              3218
_journal_paper_doi               10.1039/c3ra21702g
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C8 H3 Cl N4 S4'
_chemical_formula_sum            'C8 H3 Cl N4 S4'
_chemical_formula_weight         318.83
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_space_group_name_Hall           '-P 2ybc'
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_cell_angle_gamma                90.000(12)
_cell_formula_units_Z            4
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_cell_length_c                   7.5169(9)
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_cell_volume                     1191.2(3)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Nonius Kappa CCD'
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_diffrn_reflns_theta_max         28.98
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_exptl_absorpt_coefficient_mu    1.000
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       prism
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_refine_diff_density_max         0.415
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+1.1242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            c3ra21702g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/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_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P121/c1
_cod_database_code               7238891