The first example of a substrate spanning the calix[4]arene bilayer: the solid state complex of p-sulfonatocalix[4]arene with l-lysine
Selkti, Mohamed; Tomas, Alain; Coleman, Anthony W.; Douteau-Guével, Nathalie; Nicolis, Ioannis; Villain, Françoise; de Rango, Colette; Chemical Communications  (2000) 161–; doi:10.1039/a906546f

data_7110749
_publ_section_title
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 The first example of a substrate spanning the calix[4]arene bilayer: the
 solid state complex of p-sulfonatocalix[4]arene with l-lysine
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              161
_journal_paper_doi               10.1039/a906546f
_journal_year                    2000
_chemical_formula_sum            'C80 H139 N8 O57.5 S8'
_chemical_formula_weight         2389.47
_chemical_name_common            'sulphonatocalix-4-arene:l-lysine complex'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_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                111.020(10)
_cell_angle_beta                 100.02(2)
_cell_angle_gamma                99.02(2)
_cell_formula_units_Z            1
_cell_length_a                   13.599(4)
_cell_length_b                   14.369(2)
_cell_length_c                   15.169(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      4
_cell_volume                     2646.0(11)
_computing_cell_refinement       'SDP (Frenz, 1983)'
_computing_data_collection       'SDP (Frenz, 1983)'
_computing_data_reduction        'SDP (Frenz, 1983)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full .000
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'CAD-4 Nonius'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8027
_diffrn_reflns_theta_full        .50
_diffrn_reflns_theta_max         23.03
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.8746
_exptl_absorpt_correction_T_min  0.7896
_exptl_absorpt_correction_type   \Y-scan
_exptl_absorpt_process_details
;
 'North et al. Acta Crystallogr. 1968 A24 351'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1263
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         .800
_refine_diff_density_min         -.639
_refine_diff_density_rms         .107
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         7673
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1932P)^2^+3.7275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2356
_refine_ls_wR_factor_ref         0.2553
_reflns_number_gt                6530
_reflns_number_total             7673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a906546fsup1.cif
_cod_data_source_block           SO3calix[4]arene/lysine
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1932P)^2^+3.7275P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1932P)^2^+3.7275P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2646.0(10)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7110749