Reassembly self-sorting triggered by heterodimerization
Liping Cao; Jun-Gang Wang; Jiao-Yang Ding; Anxin Wu; Lyle Isaacs; Chem.Commun. 47 (2011) 8548–; doi:10.1039/c1cc13288a

data_7106714
_publ_section_title
;
 Reassembly self-sorting triggered by heterodimerization
;
_journal_name_full               Chem.Commun.
_journal_page_first              8548
_journal_paper_doi               10.1039/c1cc13288a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C44 H44 F6 N10 O16, C2 H4 Cl2'
_chemical_formula_sum            'C46 H48 Cl2 F6 N10 O16'
_chemical_formula_weight         1181.84
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 112.158(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.260(11)
_cell_length_b                   13.333(5)
_cell_length_c                   27.209(10)
_cell_measurement_reflns_used    6362
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      20.82
_cell_measurement_theta_min      2.42
_cell_volume                     10503(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0878
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36605
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         9236
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0705
_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^)+(0.1281P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2233
_reflns_number_gt                5034
_reflns_number_total             9236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13288a.txt
_cod_data_source_block           f:\cf3-4ucc\work\050807dm
_cod_original_cell_volume        10504(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7106714