Bis(hydroxy-isoindolinone)s: synthesis, stereochemistry, polymer chemistry, and supramolecular assembly.
Colquhoun, Howard M.; Zhu, Zhixue; Cardin, Christine J.; White, Andrew J. P.; Drew, Michael G. B.; Gan, Yu; Organic letters 12 (2010) 3756–3759; doi:10.1021/ol101338m

data_1503108
_publ_section_title
;
 Bis(hydroxy-isoindolinone)s: synthesis, stereochemistry, polymer
 chemistry, and supramolecular assembly.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              3756
_journal_page_last               3759
_journal_paper_doi               10.1021/ol101338m
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C78 H45 F N3 O12 S2'
_chemical_formula_weight         1299.29
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-08-11T12:11:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                84.168(4)
_cell_angle_beta                 85.204(4)
_cell_angle_gamma                74.958(4)
_cell_formula_units_Z            4
_cell_length_a                   12.0725(5)
_cell_length_b                   22.6806(10)
_cell_length_c                   32.2434(14)
_cell_measurement_temperature    150(2)
_cell_volume                     8466.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33277
_diffrn_reflns_theta_full        51.92
_diffrn_reflns_theta_max         51.92
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.44
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.841
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1388
_refine_ls_number_reflns         17309
_refine_ls_number_restraints     1856
_refine_ls_restrained_S_all      1.804
_refine_ls_R_factor_all          0.1952
_refine_ls_R_factor_gt           0.1487
_refine_ls_shift/su_max          0.198
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3563
_refine_ls_wR_factor_ref         0.3702
_reflns_number_gt                8115
_reflns_number_total             17309
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ol101338m_si_001.cif
_cod_data_source_block           454_202
_cod_original_cell_volume        8466.9(6)
_cod_database_code               1503108