From 3-Fold Completive Self-Sorting of a Nine-Component Library to a Seven-Component Scalene Quadrilateral
Manik Lal Saha; Michael Schmittel; Journal of the American Chemical Society 135 (2013) 17743–17746; doi:10.1021/ja410425k

data_4121247
_publ_section_title
;
 From 3-Fold Completive Self-Sorting of a Nine-Component Library to a
 Seven-Component Scalene Quadrilateral
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17743
_journal_page_last               17746
_journal_paper_doi               10.1021/ja410425k
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C63 H47 N5 O4 Zn, 2(C F3 S O3), 3(C H2 Cl2)'
_chemical_formula_sum            'C68 H53 Cl6 F6 N5 O10 S2 Zn'
_chemical_formula_weight         1556.34
_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                66.37(6)
_cell_angle_beta                 72.31(5)
_cell_angle_gamma                84.94(7)
_cell_formula_units_Z            2
_cell_length_a                   15.252(6)
_cell_length_b                   15.684(11)
_cell_length_c                   16.260(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3392(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1233
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13745
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.879
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       0.015(2)
_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   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         13745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.1778
_refine_ls_R_factor_gt           0.1278
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3878
_refine_ls_wR_factor_ref         0.4032
_reflns_number_gt                6909
_reflns_number_total             13745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja410425k_siegen.cif
_cod_data_source_block           oc3_1
_cod_original_cell_volume        3393(3)
_cod_database_code               4121247