Modulating the Performance of an Asymmetric Organocatalyst by Tuning Its Spatial Environment in a Metal-Organic Framework.
Liu, Lujia; Zhou, Tian-You; Telfer, Shane G.; Journal of the American Chemical Society 139 (2017) 13936–13943; doi:10.1021/jacs.7b07921

data_4131648
_publ_section_title
;
 Modulating the Performance of an Asymmetric Organocatalyst by Tuning Its
 Spatial Environment in a Metal-Organic Framework.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13936
_journal_page_last               13943
_journal_paper_doi               10.1021/jacs.7b07921
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C61.5 H46 N O13.5 Zn4'
_chemical_formula_weight         1276.47
_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_Hall           '-P 2 2 3'
_space_group_name_H-M_alt        'P m -3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   29.9461(3)
_cell_length_b                   29.9461(3)
_cell_length_c                   29.9461(3)
_cell_measurement_reflns_used    41613
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      72.02
_cell_measurement_theta_min      6.61
_cell_volume                     26854.7(5)
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_molecular_graphics    'OLEX (Dolomanov, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            103850
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.070
_diffrn_reflns_theta_min         6.611
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3900
_exptl_crystal_size_max          0.727
_exptl_crystal_size_mid          0.645
_exptl_crystal_size_min          0.620
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         9315
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+9.9654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8518
_reflns_number_total             9315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b07921_si_002.cif
_cod_data_source_block           MUF-77-methyl-1
_cod_original_cell_volume        26854.7(8)
_cod_original_formula_sum        'C61.50 H46 N O13.50 Zn4'
_cod_database_code               4131648
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.600
_shelx_estimated_absorpt_t_max   0.643
_shelx_res_checksum              38480
_shelx_hkl_checksum              78468