3,3'-[(1<i>RS</i>,3<i>SR</i>)-2-Oxocyclohexane-1,3-diyl]bis[(3<i>RS</i>,3'<i>SR</i>)-3-hydroxyindolin-2-one] dihydrate: organic layers of <i>R</i>~2~^2^(8), <i>R</i>~2~^2^(16) and <i>R</i>~6~^6^(40) rings linked by tetrameric water aggregates
Becerra, Diana; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 69 (2013) 1081–1084; doi:10.1107/S0108270113020908

data_2019148
_publ_section_title
;
 3,3'-[(1<i>RS</i>,3<i>SR</i>)-2-Oxocyclohexane-1,3-diyl]bis[(3<i>RS</i>,3'<i>SR</i>)-3-hydroxyindolin-2-one]
 dihydrate: organic layers of <i>R</i>~2~^2^(8), <i>R</i>~2~^2^(16) and
 <i>R</i>~6~^6^(40) rings linked by tetrameric water aggregates
;
_journal_coeditor_code           YF3044
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1081
_journal_page_last               1084
_journal_paper_doi               10.1107/S0108270113020908
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C22 H20 N2 O5, 2H2 O'
_chemical_formula_moiety         'C22 H20 N2 O5, 2(H2 O)'
_chemical_formula_sum            'C22 H24 N2 O7'
_chemical_formula_weight         428.30
_chemical_name_systematic
'3,3'-[(1<i>RS</i>,3<i>SR</i>)-2-Oxocyclohexane-1,3-diyl]bis[(3<i>RS</i>,3'<i>SR</i>)-3-hydroxyindolin-2-one] dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 119.941(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3637(9)
_cell_length_b                   21.493(3)
_cell_length_c                   13.0968(14)
_cell_measurement_reflns_used    4663
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.70
_cell_volume                     2040.1(5)
_computing_cell_refinement
'<i>DIRAX</i>/<i>LSQ</i> (Duisenberg <i>et al.</i>, 2000)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29665
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             903.5
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+1.0592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                2963
_reflns_number_total             4660
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3044.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019148
_cod_database_fobs_code          2019148