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_7012806
_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 H87 N2 Na5 O53 S8'
_chemical_formula_weight         2079.77
_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                83.0760(10)
_cell_angle_beta                 67.8400(10)
_cell_angle_gamma                89.7120(10)
_cell_formula_units_Z            1
_cell_length_a                   11.78340(10)
_cell_length_b                   12.3597(2)
_cell_length_c                   15.4799(2)
_cell_measurement_temperature    123(2)
_cell_volume                     2070.72(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0836
_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       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35201
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.9486
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.567
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         18956
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+3.7475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                13634
_reflns_number_total             18956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301316b.txt
_cod_data_source_block           compound2
_cod_database_code               7012806