Supramolecular Recognition and Energy Frameworks in Host–Guest Complexes of 18-Crown-6 and Sulfonamides
Shi, Ming W.; Thomas, Sajesh P.; Koutsantonis, George A.; Spackman, Mark A.; Crystal Growth & Design 15 (2015) 5892–; doi:10.1021/acs.cgd.5b01316

data_4516535
_publ_section_title
;
 Supramolecular Recognition and Energy Frameworks in Host--Guest Complexes
 of 18-Crown-6 and Sulfonamides
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5892
_journal_paper_doi               10.1021/acs.cgd.5b01316
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '2(C6 H7 N O2 S), 2(C6 H12 O3)'
_chemical_formula_sum            'C24 H38 N2 O10 S2'
_chemical_formula_weight         578.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     direct
_audit_creation_date             2014-07-19
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.823(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4214(5)
_cell_length_b                   9.4791(3)
_cell_length_c                   19.0970(5)
_cell_measurement_temperature    100(1)
_cell_volume                     2860.00(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9998
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34787
_diffrn_reflns_theta_full        26.9975
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.9702
_exptl_absorpt_correction_T_min  0.9510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3439
_exptl_crystal_description       plate
_exptl_crystal_F_000             1233.6902
_exptl_crystal_recrystallization_method
'Fast evaporation from methanol-ethyl acetate mixture'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.4313
_refine_diff_density_min         -0.4137
_refine_diff_density_rms         0.0807
_refine_ls_d_res_high            0.7828
_refine_ls_d_res_low             10.6316
_refine_ls_goodness_of_fit_ref   1.0390
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0390
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.0039
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+1.3402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -20
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -12
_reflns_number_gt                4747
_reflns_number_total             6237
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            cg5b01316_si_001.cif
_cod_data_source_block           complex3b
_cod_original_cell_volume        2860.01(14)
_cod_database_code               4516535
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C4(H4a,H4b), C3(H3a,H3b), C2(H2a,H2b), C6(H6a,H6b), C1(H1a,H1b),
 C9(H9a,H9b), C12(H12a,H12b), C8(H8a,H8b), C10(H10a,H10b), C7(H7a,H7b),
 C11(H11a,H11b)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C14(H14), C17(H17), C15(H15), C16(H16), C24(H24), C20(H20),
 C23(H23), C22(H22), C21(H21)
;