A novel chiral porous metal-organic framework: asymmetric ring opening reaction of epoxide with amine in the chiral open space.
Tanaka, Koichi; Oda, Shinji; Shiro, Motoo; Chemical communications (Cambridge, England)  (2008) 820–822; doi:10.1039/b714083e

data_7102882
_publ_section_title
;
 A novel chiral porous metal-organic framework: asymmetric ring opening
 reaction of epoxide with amine in the chiral open space.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              820
_journal_page_last               822
_journal_paper_doi               10.1039/b714083e
_journal_year                    2008
_chemical_absolute_configuration rm
_chemical_formula_moiety
;
2(C19 H23 N2 O +), C22 H12 O6 2-, 2(C H4 O), 4(H2 O)
;
_chemical_formula_sum            'C62 H74 N4 O14'
_chemical_formula_weight         1099.28
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   13.7716(6)
_cell_length_b                   15.0164(7)
_cell_length_c                   15.8042(8)
_cell_measurement_reflns_used    13725
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      4.1
_cell_volume                     3268.3(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27413
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3303
_refine_ls_R_factor_gt           0.1250
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+1.7500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3256
_reflns_number_gt                2503
_reflns_number_total             3303
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b714083e.txt
_cod_data_source_block           '_(R)-1,2'
_cod_original_formula_sum        'C62 H74 N4 O14 '
_cod_database_code               7102882