Inclusion of a chiral guest in a centrosymmetric organic host lattice
Bhattacharya, Suman; Saha, Binoy K.; CrystEngComm 13 (2011) 6941–; doi:10.1039/c1ce05600j

data_7206802
_publ_section_title
;
 Inclusion of a chiral guest in a centrosymmetric organic host lattice
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              6941
_journal_paper_doi               10.1039/c1ce05600j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '2 C15 H18 O6, 2 C10 H8 N2, 2 C5 H12 O'
_chemical_formula_sum            'C60 H76 N4 O14'
_chemical_formula_weight         1077.25
_chemical_name_common
;
2,4,6-triethyl-1,3,5-benzenetricarboxylic acid, 4,4'-
bipyridine, (S)2-methyl-1-butanol
;
_chemical_name_systematic
;
2,4,6-triethyl-1,3,5-benzenetricarboxylic acid,
4,4'-bipyridine, (S)2-methyl-1-butanol
;
_space_group_IT_number           1
_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                83.674(2)
_cell_angle_beta                 76.620(2)
_cell_angle_gamma                79.597(2)
_cell_formula_units_Z            1
_cell_length_a                   8.9857(2)
_cell_length_b                   9.4136(2)
_cell_length_c                   17.9866(4)
_cell_measurement_reflns_used    21592
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.2881
_cell_measurement_theta_min      2.8450
_cell_volume                     1452.09(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51666
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.9658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         14074
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0987P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                8854
_reflns_number_total             14074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05600j.txt
_cod_data_source_block           bks257-cg-p1
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7206802