Confinement of (S)-serine in tetra-p-sulfonatocalix[4]arene bilayers
Nichols, Peter J.; Raston, Colin L.; Dalton Transactions  (2003) 2923–; doi:10.1039/b301316b

data_7012807
_publ_section_title
;
 Confinement of (S)-serine in tetra-p-sulfonatocalix[4]arene bilayers
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2923
_journal_paper_doi               10.1039/b301316b
_journal_year                    2003
_chemical_formula_sum            'C62 H81 Cl Cs2 N2 Na2 O49 S8'
_chemical_formula_weight         2242.02
_space_group_IT_number           1
_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                69.58
_cell_angle_beta                 73.75
_cell_angle_gamma                89.8430(10)
_cell_formula_units_Z            1
_cell_length_a                   11.60930(10)
_cell_length_b                   12.38640(10)
_cell_length_c                   15.6609(2)
_cell_measurement_temperature    123(2)
_cell_volume                     2014.87(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0536
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36178
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.8426
_exptl_absorpt_correction_T_min  0.8041
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.697
_refine_diff_density_min         -2.047
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1125
_refine_ls_number_reflns         18658
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0955P)^2^+6.4719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                16560
_reflns_number_total             18658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301316b.txt
_cod_data_source_block           compound3
_cod_original_cell_volume        2014.82(4)
_cod_database_code               7012807