Solvent control in the formation of supramolecular host–guest complexes of isoniazid with p-sulfonatocalix[4]arene
Danylyuk, Oksana; Butkiewicz, Helena; Coleman, Anthony W.; Suwinska, Kinga; CrystEngComm 17 (2015) 1745–; doi:10.1039/C4CE02383H

data_7219278
_publ_section_title
;
 Solvent control in the formation of supramolecular host--guest complexes
 of isoniazid with p-sulfonatocalix[4]arene
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1745
_journal_paper_doi               10.1039/C4CE02383H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C43 H59 N6 O27 S4'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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_symmetry_space_group_name_Hall  '-C 2yc'
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;
2014-10-16 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
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_diffrn_reflns_number            9929
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.237
_diffrn_reflns_theta_min         5.799
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.511
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       prism
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_refine_ls_number_reflns         4802
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1750P)^2^+11.8647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4302
_reflns_number_total             4802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02383h1.cif
_cod_data_source_block           c4s_izo_acet
_cod_depositor_comments
'Adding full bibliography for 7219275--7219278.cif.'
_cod_database_code               7219278
_shelxl_version_number           2013-3
_shelx_res_checksum              99398