Privileged phosphine-based metal-organic frameworks for broad-scope asymmetric catalysis.
Falkowski, Joseph M.; Sawano, Takahiro; Zhang, Teng; Tsun, Galen; Chen, Yuan; Lockard, Jenny V.; Lin, Wenbin; Journal of the American Chemical Society 136 (2014) 5213–5216; doi:10.1021/ja500090y

data_4121581
_publ_section_title
;
 Privileged phosphine-based metal-organic frameworks for broad-scope
 asymmetric catalysis.
;
_journal_issue                   14
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5213
_journal_page_last               5216
_journal_paper_doi               10.1021/ja500090y
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C372 H244 O32 P12 Zr6'
_chemical_formula_weight         6144.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           196
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 2 2 3'
_symmetry_space_group_name_H-M   'F 2 3'
_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                   46.116(2)
_cell_length_b                   46.116(2)
_cell_length_c                   46.116(2)
_cell_measurement_temperature    298(2)
_cell_volume                     98074(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1384
_diffrn_reflns_av_sigmaI/netI    0.1075
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23648
_diffrn_reflns_theta_full        30.83
_diffrn_reflns_theta_max         30.83
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    0.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12608
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.375
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.399
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.1026
_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          0.2456
_refine_ls_wR_factor_ref         0.2594
_reflns_number_gt                1690
_reflns_number_total             2557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja500090y_si_002.cif
_cod_data_source_block           jf12033_f23
_cod_depositor_comments          'Adding full bibliography for 4121581.cif.'
_cod_original_cell_volume        98073(8)
_cod_original_sg_symbol_H-M      'F 23'
_cod_database_code               4121581