Isostructural Co-crystals Derived from Molecules with Different Supramolecular Topologies
Pfrunder, Michael C.; Micallef, Aaron S.; Rintoul, Llewellyn; Arnold, Dennis P.; Davy, Karl J. P.; McMurtrie, John; Crystal Growth & Design 14 (2014) 6041–; doi:10.1021/cg501210t

data_4512125
_publ_section_title
;
 Isostructural Co-crystals Derived from Molecules with Different
 Supramolecular Topologies
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6041
_journal_paper_doi               10.1021/cg501210t
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C6 F4 I2, C7 H17 Br N, Br'
_chemical_formula_sum            'C13 H17 Br2 F4 I2 N'
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_space_group_crystal_system      monoclinic
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_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.13 (release 29-11-2007 CrysAlis171 .NET)
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CrysAlis CCD, Oxford Diffraction Ltd.,
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(compiled Nov 29 2007,17:23:28)
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.13 (release 29-11-2007 CrysAlis171 .NET)
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;ORTEPIII (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
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_diffrn_reflns_av_unetI/netI     0.0397
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.328
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.068(16)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2803
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_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0499
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2610
_reflns_number_total             2803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg501210t_si_005.cif
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_cod_depositor_comments
'Adding full bibliography for 4512121--4512125.cif.'
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