Cavity-induced enantioselectivity reversal in a chiral metal‒organic framework Brønsted acid catalyst
Zheng, Min; Liu, Yan; Wang, Cheng; Liu, Shubin; Lin, Wenbin; Chemical Science 3 (2012) 2623–; doi:10.1039/c2sc20379k

data_1556349
_publ_section_title
;
 Cavity-induced enantioselectivity reversal in a chiral metal--organic
 framework Br\/onsted acid catalyst
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              2623
_journal_paper_doi               10.1039/c2sc20379k
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C26 Cu O5'
_chemical_formula_weight         455.80
_space_group_IT_number           93
_space_group_name_Hall           'P 4c 2'
_space_group_name_H-M_alt        'P 42 2 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42 2 2'
_atom_sites_solution_hydrogens   none
_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            4
_cell_length_a                   18.7440(8)
_cell_length_b                   18.7440(8)
_cell_length_c                   29.2590(12)
_cell_measurement_temperature    296(2)
_cell_volume                     10279.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4967
_diffrn_reflns_theta_full        28.79
_diffrn_reflns_theta_max         28.79
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.8684
_exptl_absorpt_correction_T_min  0.8117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1281
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.2003
_refine_ls_R_factor_gt           0.1640
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4129
_refine_ls_wR_factor_ref         0.4380
_reflns_number_gt                555
_reflns_number_total             1281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20379k.txt
_cod_data_source_block           CMOF3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P4(2)22
_cod_database_code               1556349