Asymmetric catalytic reactions by NbO-type chiral metal‒organic frameworks
Jeong, Kyung Seok; Go, Yong Bok; Shin, Sung Min; Lee, Suk Joong; Kim, Jaheon; Yaghi, Omar M.; Jeong, Nakcheol; Chemical Science 2 (2011) 877–; doi:10.1039/c0sc00582g

data_1515552
_publ_section_title
;
 Asymmetric catalytic reactions by NbO-type chiral metal--organic
 frameworks
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              877
_journal_paper_doi               10.1039/c0sc00582g
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C32 H28 Cu2 O14'
_chemical_formula_weight         763.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           211
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 4 2 3'
_symmetry_space_group_name_H-M   'I 4 3 2'
_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                90.00
_cell_formula_units_Z            6
_cell_length_a                   30.1892(2)
_cell_length_b                   30.1892(2)
_cell_length_c                   30.1892(2)
_cell_measurement_temperature    296(2)
_cell_volume                     27514.1(3)
_computing_cell_refinement       'Bruekr SAINT'
_computing_data_collection       'Bruekr SAMRT'
_computing_data_reduction        'Bruekr SAINT'
_computing_molecular_graphics    'Bruekr XP'
_computing_publication_material  'Bruker XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53379
_diffrn_reflns_theta_full        64.63
_diffrn_reflns_theta_max         64.63
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_platon_squeeze_details
;
;
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.60(10)
_refine_ls_extinction_coef       0.000009(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.741
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         3874
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.741
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1428P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2227
_reflns_number_gt                1276
_reflns_number_total             3874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00582g.txt
_cod_data_source_block           CuBP
_cod_original_sg_symbol_H-M      I432
_cod_database_code               1515552