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_7201878
_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 H120 N6 O51 S6'
_chemical_formula_sum            'C96 H120 N6 O51 S6'
_chemical_formula_weight         2366.34
_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                102.191(3)
_cell_angle_beta                 103.227(4)
_cell_angle_gamma                90.240(2)
_cell_formula_units_Z            1
_cell_length_a                   12.131(2)
_cell_length_b                   12.741(2)
_cell_length_c                   17.734(3)
_cell_measurement_reflns_used    7572
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.2
_cell_volume                     2604.1(7)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24594
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_correction_T_min  0.9283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.962
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0063(12)
_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     870
_refine_ls_number_reflns         12178
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0677P)^2^+1.9796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                9198
_reflns_number_total             12178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717884k.txt
_cod_data_source_block           shelxl4
_cod_original_cell_volume        2604.1(8)
_cod_database_code               7201878