Solvent-Controlled Rare Case of a Triple Helical Molecular Braid Assembled from Proton-Transferred Sebacic Acid
Sun, Di; Li, Yun-Hua; Hao, Hong-Jun; Liu, Fu-Jing; Wen, Yi-Mei; Huang, Rong-Bin; Zheng, Lan-Sun; Crystal Growth & Design 11 (2011) 3323–; doi:10.1021/cg2006953

data_4501099
_publ_section_title
;
 Solvent-Controlled Rare Case of a Triple Helical Molecular Braid
 Assembled from Proton-Transferred Sebacic Acid
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3323
_journal_paper_doi               10.1021/cg2006953
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C10 H18 O4, 2(C8 H8 N2 O S) '
_chemical_formula_sum            'C26 H34 N4 O6 S2'
_chemical_formula_weight         562.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                108.699(6)
_cell_angle_beta                 103.443(6)
_cell_angle_gamma                107.806(5)
_cell_formula_units_Z            1
_cell_length_a                   7.283(3)
_cell_length_b                   10.528(4)
_cell_length_c                   10.592(4)
_cell_measurement_reflns_used    2055
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.162
_cell_measurement_theta_min      4.754
_cell_volume                     681.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4896
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_correction_T_min  0.9644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+0.0548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                1973
_reflns_number_total             2375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2006953_si_002.cif
_cod_data_source_block           p
_cod_original_cell_volume        681.5(4)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4501099