The iodine–oxygen halogen bond: solid-state structures of 3-iodopropiolamides
Kratzer, Philipp; Ramming, Bastian; Römisch, Steven; Maas, Gerhard; CrystEngComm 17 (2015) 4486–; doi:10.1039/C5CE00365B

data_1519674
_publ_section_title
;
 The iodine--oxygen halogen bond: solid-state structures of
 3-iodopropiolamides
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4486
_journal_paper_doi               10.1039/C5CE00365B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C5 H5 I N2 O'
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_chemical_melting_point          423
_chemical_name_systematic        '3-Iodopropiolamide acetonitrile complex'
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_audit_update_record
;
2015-01-20 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
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_cell_angle_alpha                90
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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_diffrn_reflns_theta_max         26.370
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_diffrn_source                   'SuperNova (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             440
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.20
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_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0314
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0168P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1409
_reflns_number_total             1641
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           PK286_2
_cod_depositor_comments
'Adding full bibliography for 1519670--1519675.cif.'
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_shelxl_version_number           2014/6
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