Comparable Inclusion and Aggregation Structures ofp-Sulfonatothiacalix[4]arene andp-Sulfonatocalix[4]arene upon Complexation with Quinoline Guests
Liu, Yu; Chen, Kun; Guo, Dong-Sheng; Li, Qiang; Song, Hai-Bin; Crystal Growth & Design 7 (2007) 2601–; doi:10.1021/cg070607s

data_4504441
_publ_section_title
;
 Comparable Inclusion and Aggregation Structures
 ofp-Sulfonatothiacalix[4]arene andp-Sulfonatocalix[4]arene upon
 Complexation with Quinoline Guests
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2601
_journal_paper_doi               10.1021/cg070607s
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C59.5 H75.5 N3.5 O33 S4'
_chemical_formula_weight         1495.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.664(4)
_cell_angle_beta                 89.778(5)
_cell_angle_gamma                84.475(5)
_cell_formula_units_Z            2
_cell_length_a                   13.717(2)
_cell_length_b                   14.226(2)
_cell_length_c                   17.487(3)
_cell_measurement_temperature    113(2)
_cell_volume                     3274.8(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  cofocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25073
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.9437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1570
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.923
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0060(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         12337
_refine_ls_number_restraints     496
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1142P)^2^+2.8968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                9481
_reflns_number_total             12337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070607s-file002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        3274.7(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C59.50 H75.50 N3.50 O33 S4'
_cod_database_code               4504441