Influence of substitution pattern and enhanced π-conjugation on a family of thiophene functionalized 1,5-dithia-2,4,6,8-tetrazocines
Magnan, François; Korobkov, Ilia; Brusso, Jaclyn; New J. Chem. 39 (2015) 7272–; doi:10.1039/C5NJ01345C

data_7055017
_publ_section_title
;
 Influence of substitution pattern and enhanced \p-conjugation on a family
 of thiophene functionalized 1,5-dithia-2,4,6,8-tetrazocines
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7272
_journal_paper_doi               10.1039/C5NJ01345C
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C18 H10 N4 S6'
_chemical_formula_weight         474.66
_chemical_melting_point          533
_chemical_name_common            b(TT)8MR
_chemical_name_systematic
3,7-bis([5-(thiophen-2-yl)thienyl])-1,5,2,4,6,8-dithiatetrazocine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2015-05-27 deposited with the CCDC.
2015-07-15 downloaded from the CCDC.
;
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_computing_cell_refinement       'APEX II, Bruker (2009)'
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_diffrn_ambient_temperature      200(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            11549
_diffrn_reflns_point_group_measured_fraction_full 0.980
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'Re-crystallisation from solvent: Toluene'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+1.4769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
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_reflns_number_gt                1645
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj01345c2.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7055016--7055018.cif.
;
_cod_original_cell_volume        962.58(18)
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_shelx_res_checksum              13303