Design of an Inversion Center between Two Helical Segments
Victor Maurizot; Christel Dolain; Yoann Leydet; Jean-Michel Léger; Philippe Guionneau; Ivan Huc; Journal of the American Chemical Society 126 (2004) 10049–10052; doi:10.1021/ja0481981

data_4112860
_publ_section_title
;
 Design of an Inversion Center between Two Helical Segments
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10049
_journal_page_last               10052
_journal_paper_doi               10.1021/ja0481981
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C69 H77 Cl6 N8 O11'
_chemical_formula_weight         1407.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 98.967(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8887(11)
_cell_length_b                   19.0940(12)
_cell_length_c                   19.6816(15)
_cell_measurement_temperature    150(2)
_cell_volume                     7011.6(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius kappa-CCD'
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18035
_diffrn_reflns_theta_full        20.67
_diffrn_reflns_theta_max         20.67
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.9697
_exptl_absorpt_correction_T_min  0.9267
_exptl_absorpt_correction_type   'semi-empirical method scalepack'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       prism
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0003(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   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         7045
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0814
_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^)+(0.1413P)^2^+15.2393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2625
_reflns_number_gt                4299
_reflns_number_total             7045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0481981si20040607_085603.cif
_cod_data_source_block           vm289
_cod_database_code               4112860