Robust, Chiral, and Porous BINAP-Based Metal-Organic Frameworks for Highly Enantioselective Cyclization Reactions.
Sawano, Takahiro; Thacker, Nathan C.; Lin, Zekai; McIsaac, Alexandra R.; Lin, Wenbin; Journal of the American Chemical Society 137 (2015) 12241–12248; doi:10.1021/jacs.5b09225

data_4124563
_publ_section_title
;
 Robust, Chiral, and Porous BINAP-Based Metal-Organic Frameworks for
 Highly Enantioselective Cyclization Reactions.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12241
_journal_page_last               12248
_journal_paper_doi               10.1021/jacs.5b09225
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C180 H100 O32 Zr6'
_chemical_formula_weight         3321.92
_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   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                   46.098(8)
_cell_length_b                   46.098(8)
_cell_length_c                   46.098(8)
_cell_measurement_temperature    296(2)
_cell_volume                     97959(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.2359
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            109874
_diffrn_reflns_theta_full        14.18
_diffrn_reflns_theta_max         14.18
_diffrn_reflns_theta_min         0.73
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.6242
_exptl_absorpt_correction_T_min  0.4791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    0.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6704
_refine_diff_density_max         1.208
_refine_diff_density_min         -2.731
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.227
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         4036
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      2.231
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.1359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3705
_refine_ls_wR_factor_ref         0.3786
_reflns_number_gt                2618
_reflns_number_total             4036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b09225_si_002.cif
_cod_data_source_block           takahirort_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        97958(29)
_cod_database_code               4124563