A homochiral microporous hydrogen-bonded organic framework for highly enantioselective separation of secondary alcohols.
Li, Peng; He, Yabing; Guang, Jie; Weng, Linghong; Zhao, John Cong-Gui; Xiang, Shengchang; Chen, Banglin; Journal of the American Chemical Society 136 (2014) 547–549; doi:10.1021/ja4129795

data_4120437
_publ_section_title
;
 A homochiral microporous hydrogen-bonded organic framework for highly
 enantioselective separation of secondary alcohols.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              547
_journal_page_last               549
_journal_paper_doi               10.1021/ja4129795
_journal_volume                  136
_journal_year                    2014
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C44 H44 N20 O3'
_chemical_formula_sum            'C44 H44 N20 O3'
_chemical_formula_weight         900.99
_chemical_name_common            hof-2-r-pea
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.9083(3)
_cell_length_b                   11.9083(3)
_cell_length_c                   71.9218(7)
_cell_measurement_reflns_used    102810
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      75.2
_cell_measurement_theta_min      3.69
_cell_volume                     8832.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD area detector'
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus bsealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -90
_diffrn_reflns_number            42360
_diffrn_reflns_theta_full        75.2
_diffrn_reflns_theta_max         75.04
_diffrn_reflns_theta_min         3.69
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.9720
_exptl_absorpt_correction_T_min  0.8730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   "'SADABS "
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9983
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0873
_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^)+(0.0300P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                6724
_reflns_number_total             9983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4129795_si_003.cif
_cod_data_source_block           hof-2-r-pea
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_absolute_configuration' value ' rm ' changed to 'rm'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        8832.6(4)
_cod_database_code               4120437