Cyclochiral conformers of resorcin[4]arenes stabilized by hydrogen bonds.
Szumna, Agnieszka; Organic & biomolecular chemistry 5 (2007) 1358–1368; doi:10.1039/b701451a

data_7151102
_publ_section_title
;
 Cyclochiral conformers of resorcin[4]arenes stabilized by hydrogen
 bonds.
;
_journal_issue                   9
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1358
_journal_page_last               1368
_journal_paper_doi               10.1039/b701451a
_journal_volume                  5
_journal_year                    2007
_chemical_formula_sum            'C94.69 H126.1 N8.65 O13.38'
_chemical_formula_weight         1599.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.3843(6)
_cell_length_b                   23.3843(6)
_cell_length_c                   8.2561(2)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.6174
_cell_measurement_theta_min      2.6080
_cell_volume                     4514.6(2)
_computing_molecular_graphics    'X-Seed (L. Barbour, 1999)'
_computing_publication_material  'X-Seed (L. Barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.6479
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.1048
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21498
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.04567
_exptl_absorpt_correction_T_min  0.92344
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1724
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.2(16)
_refine_ls_extinction_coef       0.0023(4)
_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   0.776
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4767
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.776
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.327
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                1993
_reflns_number_total             4767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701451a.txt
_cod_data_source_block           217
_cod_original_sg_symbol_H-M      I4
_cod_original_formula_sum        'C94.69 H126.10 N8.65 O13.38'
_cod_database_code               7151102