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_4121020
_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            'C123 H124 Ag2 Au6 B4 Cl4 F16 N6 O12 P6'
_chemical_formula_weight         3950.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.767(5)
_cell_angle_beta                 64.786(7)
_cell_angle_gamma                73.405(6)
_cell_formula_units_Z            1
_cell_length_a                   15.3322(11)
_cell_length_b                   15.4373(9)
_cell_length_c                   16.4557(11)
_cell_measurement_reflns_used    7994
_cell_measurement_temperature    100(2)
_cell_volume                     3377.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3415
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21470
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    7.005
_exptl_absorpt_correction_T_max  0.4870
_exptl_absorpt_correction_T_min  0.3348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_description       block
_exptl_crystal_F_000             1890
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.512
_refine_diff_density_min         -3.650
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         11862
_refine_ls_number_restraints     466
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0865P)^2^+32.8325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                8704
_reflns_number_total             11862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4075419_si_002_2.cif
_cod_data_source_block           2
_cod_database_code               4121020