Postclustering Dynamic Covalent Modification for Chirality Control and Chiral Sensing
Yang Yang; Xiao-Li Pei; Quan-Ming Wang; Journal of the American Chemical Society 135 (2013) 16184–16191; doi:10.1021/ja4075419

data_4121022
_publ_section_title
;
 Postclustering Dynamic Covalent Modification for Chirality Control and
 Chiral Sensing
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16184
_journal_page_last               16191
_journal_paper_doi               10.1021/ja4075419
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C157 H138 Ag2 Au6 B4 F16 N12 P6'
_chemical_formula_weight         4123.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   21.5456(7)
_cell_length_b                   21.5456(7)
_cell_length_c                   68.438(2)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100(2)
_cell_volume                     27513.5(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) x-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -83
_diffrn_reflns_number            32892
_diffrn_reflns_theta_full        71.19
_diffrn_reflns_theta_max         71.19
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    11.460
_exptl_absorpt_correction_T_max  0.3401
_exptl_absorpt_correction_T_min  0.1304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       Block-like
_exptl_crystal_F_000             11916
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.675
_refine_diff_density_min         -2.052
_refine_diff_density_rms         0.254
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         11120
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1099P)^2^+1674.5601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2254
_refine_ls_wR_factor_ref         0.2796
_reflns_number_gt                7337
_reflns_number_total             11120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4075419_si_002_4.cif
_cod_data_source_block           4a
_cod_original_cell_volume        27513.4(15)
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               4121022