Design, synthesis and amplified spontaneous emission of 1,2,5-benzothiadiazole derivatives
Martín, Raúl; Prieto, Pilar; Carrillo, José R.; Rodríguez, Ana M.; de Cozar, Abel; Boj, Pedro G.; Díaz-García, María A.; Ramírez, Manuel G.; Journal of Materials Chemistry C 7 (2019) 9996–; doi:10.1039/C9TC03148K

data_7237920
_publ_section_title
;
 Design, synthesis and amplified spontaneous emission of
 1,2,5-benzothiadiazole derivatives
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9996
_journal_paper_doi               10.1039/C9TC03148K
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C46 H26 N4 S, 2(C H Cl3)'
_chemical_formula_sum            'C48 H28 Cl6 N4 S'
_chemical_formula_weight         905.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-04-29 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;
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_cell_angle_beta                 95.537(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      29.57
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_computing_cell_refinement       'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
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_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector, APEX'
_diffrn_measurement_method       'omega scans'
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_diffrn_reflns_Laue_measured_fraction_full 0.962
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
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_exptl_crystal_description       plate
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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^)+(0.1428P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc03148k2.cif
_cod_data_source_block           3c
_cod_original_cell_volume        4276.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237920
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.981
_shelxl_version_number           2013-4
_shelx_res_checksum              74518