(3<i>Z</i>)-3-[(<i>Z</i>)-2-(2-Oxoindolin-3-ylidene)hydrazin-1-ylidene]indolin-2-one 0.17-hydrate
Liu, Yong-Hong; Zhao, Lei; Liu, Ming-Xuan; Lin, Hai; Li, Jing-Jing; Acta Crystallographica Section E 70 (2014) o721–; doi:10.1107/S1600536814011805

data_2239624
_publ_section_title
;
 (3<i>Z</i>)-3-[(<i>Z</i>)-2-(2-Oxoindolin-3-ylidene)hydrazin-1-ylidene]indolin-2-one
 0.17-hydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o721
_journal_paper_doi               10.1107/S1600536814011805
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C16 H10 N4 O2, 0.17H2 O'
_chemical_formula_moiety         'C16 H10 N4 O2, 0.17(H2 O)'
_chemical_formula_sum            'C16 H10.34 N4 O2.17'
_chemical_formula_weight         308.30
_chemical_name_systematic
'(3<i>Z</i>)-3-[(<i>Z</i>)-2-(2-Oxoindolin-3-ylidene)hydrazin-1-ylidene]indolin-2-one 0.17-hydrate'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            9
_cell_length_a                   24.8699(18)
_cell_length_b                   24.8699(18)
_cell_length_c                   5.6603(8)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.152
_cell_measurement_theta_min      2.837
_cell_volume                     3031.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       'thin-slice \w'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8691
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.9625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1369
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0545P)^2^+2.5765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                1290
_reflns_number_total             1547
_reflns_threshold_expression     I>2\sigma(I)
_cod_data_source_file            hb7227sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-23
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2239624
_cod_database_fobs_code          2239624