2,2'-[(1<i>S</i>,2<i>S</i>)-1,2-Bis(2-hydroxyphenyl)ethane-1,2-diyl]bis(isoindoline-1,3-dione) ethanol monosolvate hemihydrate
Chin, Jik; Koh, Dongsoo; Lough, Alan J.; Acta Crystallographica Section E 69 (2013) o406–o407; doi:10.1107/S1600536813003978

data_2237446
_publ_section_title
;
 2,2'-[(1<i>S</i>,2<i>S</i>)-1,2-Bis(2-hydroxyphenyl)ethane-1,2-diyl]bis(isoindoline-1,3-dione)
 ethanol monosolvate hemihydrate
;
_journal_coeditor_code           AA2082
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o406
_journal_page_last               o407
_journal_paper_doi               10.1107/S1600536813003978
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C30 H20 N2 O6, C2 H6 O, 0.5H2 O'
_chemical_formula_moiety         'C30 H20 N2 O6, C2 H6 O, 0.5(H2 O)'
_chemical_formula_sum            'C32 H27 N2 O7.5'
_chemical_formula_weight         559.56
_chemical_name_systematic
'2,2'-[(1<i>S</i>,2<i>S</i>)-1,2-Bis(2-hydroxyphenyl)ethane-1,2-diyl]bis(isoindoline-1,3-dione) ethanol monosolvate hemihydrate'
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.6848(3)
_cell_length_b                   10.6848(3)
_cell_length_c                   47.9935(17)
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      66.47
_cell_measurement_theta_min      3.68
_cell_volume                     5479.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEX DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         'Bruker ImuS'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            35250
_diffrn_reflns_theta_full        66.55
_diffrn_reflns_theta_max         66.55
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.184
_refine_ls_abs_structure_details 'Flack (1983), 1895 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0389P)^2^+1.2163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                4756
_reflns_number_total             4786
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            aa2082.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C32 H27 N2 O7.50'
_cod_database_code               2237446
_cod_database_fobs_code          2237446