The first chiral diene-based metal‒organic frameworks for highly enantioselective carbon‒carbon bond formation reactions
Sawano, Takahiro; Ji, Pengfei; McIsaac, Alexandra R.; Lin, Zekai; Abney, Carter W.; Lin, Wenbin; Chem. Sci. 6 (2015) 7163–; doi:10.1039/C5SC02100F

data_1531037
_publ_section_title
;
 The first chiral diene-based metal--organic frameworks for highly
 enantioselective carbon--carbon bond formation reactions
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              7163
_journal_paper_doi               10.1039/C5SC02100F
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C180 H48 O32 Zr6'
_chemical_formula_weight         3269.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-10 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   45.887(8)
_cell_length_b                   45.887(8)
_cell_length_c                   45.887(8)
_cell_measurement_temperature    296(2)
_cell_volume                     96620(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.51800
_diffrn_reflns_av_R_equivalents  0.1444
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            159296
_diffrn_reflns_theta_full        15.75
_diffrn_reflns_theta_max         15.75
_diffrn_reflns_theta_min         0.65
_exptl_absorpt_coefficient_mu    0.171
_exptl_crystal_density_diffrn    0.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6496
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.000081(7)
_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   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         2870
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+97.2638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                2743
_reflns_number_total             2870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc02100f2.cif
_cod_data_source_block           fm3m_a
_cod_depositor_comments          'Adding full bibliography for 1531037.cif.'
_cod_original_cell_volume        96622(28)
_cod_original_sg_symbol_H-M      fm-3m
_cod_database_code               1531037