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_7102883
_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 ad
_chemical_formula_moiety         'C44 H24 Cu2 O14, C H4 O, 4(H2 O)'
_chemical_formula_sum            'C45 H36 Cu2 O19'
_chemical_formula_weight         1007.86
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.8800
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   15.620(5)
_cell_length_b                   11.377(4)
_cell_length_c                   15.620(5)
_cell_measurement_reflns_used    7758
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     2765.7(15)
_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_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19335
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.78
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 3212 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8263
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1111P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1946
_reflns_number_gt                6750
_reflns_number_total             8263
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b714083e.txt
_cod_data_source_block           (R)-3
_cod_original_formula_sum        'C45 H36 Cu2 O19 '
_cod_database_code               7102883