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_7219277
_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            'C41 H50.98 N6 O26 S4'
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 ?
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2014-10-16 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                77.545(3)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
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_computing_data_collection
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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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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23957
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         3.102
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  1.00000
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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.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       prism
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_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         12289
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0626P)^2^+4.0730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10320
_reflns_number_total             12289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02383h1.cif
_cod_data_source_block           izo_meoh_c4s
_cod_depositor_comments
'Adding full bibliography for 7219275--7219278.cif.'
_cod_database_code               7219277
_shelxl_version_number           2013-3
_shelx_res_checksum              81763