Supramolecular chain-like aggregates and polymeric sandwich complexes constructed from p-sulfonatocalix[4,6]arenes with (8-hydroxy)quinoline guests
Liu, Yu; Li, Qiang; Guo, Dong-Sheng; Chen, Kun; CrystEngComm 10 (2008) 675–; doi:10.1039/b717884k

data_7201877
_publ_section_title
;
 Supramolecular chain-like aggregates and polymeric sandwich complexes
 constructed from p-sulfonatocalix[4,6]arenes with (8-hydroxy)quinoline
 guests
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              675
_journal_paper_doi               10.1039/b717884k
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C96 H115 N6 O42.50 S6'
_chemical_formula_sum            'C96 H115 N6 O42.5 S6'
_chemical_formula_weight         2225.30
_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                73.838(15)
_cell_angle_beta                 73.607(11)
_cell_angle_gamma                87.276(18)
_cell_formula_units_Z            1
_cell_length_a                   11.0638(11)
_cell_length_b                   12.9848(11)
_cell_length_c                   19.8264(8)
_cell_measurement_reflns_used    6025
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.7
_cell_volume                     2623.0(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21257
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_correction_T_min  0.9651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1169
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.025(2)
_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   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         10069
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1028P)^2^+6.0428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2366
_reflns_number_gt                8298
_reflns_number_total             10069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717884k.txt
_cod_data_source_block           shelxl3
_cod_original_formula_sum        'C96 H115 N6 O42.50 S6'
_cod_database_code               7201877