Rational Design of Cavitand Receptors for Mass Sensors
Michele Suman; Micol Freddi; Chiara Massera; Franco Ugozzoli; Enrico Dalcanale; Journal of the American Chemical Society 125 (2003) 12068–12069; doi:10.1021/ja0355271

data_4114225
_publ_section_title
;
 Rational Design of Cavitand Receptors for Mass Sensors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12068
_journal_page_last               12069
_journal_paper_doi               10.1021/ja0355271
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C53 H54 Cl2 O12 P2'
_chemical_formula_weight         1015.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   19.827(5)
_cell_length_b                   12.558(5)
_cell_length_c                   21.186(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5275(3)
_computing_data_reduction        'SAINT and SADABS'
_computing_molecular_graphics    'DS Viewer-PRO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'CCD diffractometer'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23914
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        1
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_type   'Data corrected with SAINT and SADABS'
_exptl_absorpt_process_details   'Data corrected with SAINT and SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       'othoghonal prism'
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6085
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.200
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                4485
_reflns_number_total             6085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0355271si20030410_120512.cif
_cod_data_source_block           ab
_cod_database_code               4114225