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_4112859
_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            'C65 H75 Cl2 N9 O17'
_chemical_formula_weight         1325.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.856(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9715(10)
_cell_length_b                   27.4987(10)
_cell_length_c                   17.0704(10)
_cell_measurement_temperature    173(2)
_cell_volume                     6496.9(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.701
_diffrn_measured_fraction_theta_max 0.701
_diffrn_measurement_device_type  'Rigaku RAXIS Rapid'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20673
_diffrn_reflns_theta_full        51.00
_diffrn_reflns_theta_max         51.00
_diffrn_reflns_theta_min         11.18
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  0.8608
_exptl_absorpt_correction_T_min  0.8013
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       prism
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0002(2)
_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   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         4883
_refine_ls_number_restraints     938
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1895
_refine_ls_R_factor_gt           0.1708
_refine_ls_shift/su_max          2.829
_refine_ls_shift/su_mean         0.403
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2611P)^2^+22.1729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4590
_refine_ls_wR_factor_ref         0.4759
_reflns_number_gt                3919
_reflns_number_total             4883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0481981si20040330_023922.cif
_cod_data_source_block           7p-1
_cod_original_cell_volume        6496.9(6)
_cod_database_code               4112859