The influence of chalcogen atom on conformation and phase transition in chalcogenazinoquinolinium monoiodides
Yushina, Irina; Krylov, Alexander; Leonidov, Ivan I.; Batalov, Vladimir; Chen, Yu-Sheng; Wang, Suyin Grass; Stash, Adam; Bartashevich, Ekaterina; Acta Crystallographica Section B 77 (2021) –; doi:10.1107/S2052520621004571

data_2108837
_publ_contact_author             'Adam Stash'
_publ_section_title
;
 The influence of chalcogen atom on conformation and phase transition in
 chalcogenazinoquinolinium monoiodides
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520621004571
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         'C12 H10  N O Cl I, I'
_chemical_formula_sum            'C12 H10 Cl I2 N O'
_chemical_formula_weight         473.46
_chemical_name_systematic
;
8-chloro-3-(iodomethyl)-2,3-dihydro-[1,4]oxazino[2,3,4-ij]
quinolin-4-ium monoiodide
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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_cell_volume                     2749.69(13)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker AXS Inc., 2013)'
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;
Huber 3 circle diffractometer with PILATUS3 X CdTe 1M detector
;
_diffrn_measurement_method       \f-scan
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_exptl_absorpt_process_details
;
 SADABS-2014/4 - Bruker AXS area detector scaling 
 and absorption correction 
;
_exptl_crystal_colour            yellow
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         10087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xk5079sup1.cif
_cod_data_source_block           KB01
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