Boronic Esters as a System for Crystallization-Induced Dynamic Self-Assembly Equipped with an "On-Off" Switch for Equilibration
Nobuharu Iwasawa; Hiroki Takahagi; Journal of the American Chemical Society 129 (2007) 7754–7755; doi:10.1021/ja072319q

data_4109578
_publ_section_title
;
 Boronic Esters as a System for Crystallization-Induced Dynamic
 Self-Assembly Equipped with an "On-Off" Switch for Equilibration
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7754
_journal_page_last               7755
_journal_paper_doi               10.1021/ja072319q
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C51 H52 B4 O8'
_chemical_formula_weight         836.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.002(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.447(3)
_cell_length_b                   14.8077(16)
_cell_length_c                   19.750(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4500.3(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74668
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.9778
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0743
_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^)+(0.0675P)^2^+8.5833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2167
_reflns_number_gt                8036
_reflns_number_total             10294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja072319qsi20070403_034152.cif
_cod_data_source_block           takaha5
_cod_original_cell_volume        4500.4(11)
_cod_database_code               4109578