3,4,5-Trihydroxy-<i>N</i>'-(1<i>H</i>-indol-2-ylmethylidene)benzohydrazide–1<i>H</i>-indole-2-carbaldehyde azine–methanol (2/1/2)
Khaledi, Hamid; Alhadi, Abeer A.; Mohd Ali, Hapipah; Robinson, Ward T.; Abdulla, Mahmood A.; Acta Crystallographica Section E 66 (2010) o105–o106; doi:10.1107/S1600536809052465

data_2224727
_publ_section_title
;3,4,5-Trihydroxy-<i>N</i>'-(1<i>H</i>-indol-2-ylmethylidene)benzohydrazide--1<i>H</i>-indole-2-carbaldehyde
 azine--methanol (2/1/2)
;
_journal_coeditor_code           OM2302
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o105
_journal_page_last               o106
_journal_paper_doi               10.1107/S1600536809052465
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C16 H13 N3 O4, C18 H14 N4, 2C H4 O'
_chemical_formula_moiety         '2(C16 H13 N3 O4), C18 H14 N4, 2(C H4 O)'
_chemical_formula_sum            'C52 H48 N10 O10'
_chemical_formula_weight         973.00
_chemical_name_systematic
;
3,4,5-Trihydroxy-<i>N</i>'-(1<i>H</i>-indol-2-ylmethylidene)benzohydrazide--
1<i>H</i>-indole-2-carbaldehyde azine--methanol (2/1/2)
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                95.918(3)
_cell_angle_beta                 95.166(4)
_cell_angle_gamma                101.451(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4642(15)
_cell_length_b                   12.791(2)
_cell_length_c                   25.079(5)
_cell_measurement_reflns_used    754
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.74
_cell_measurement_theta_min      2.47
_cell_volume                     2319.2(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'X-SEED (Barbour, 2001) and Mercury (Macrae <i>et al.</i>,  2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.1358
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10985
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9970
_exptl_absorpt_correction_T_min  0.9521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         7939
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                4029
_reflns_number_total             7939
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om2302.cif
_cod_data_source_block           I
_cod_original_cell_volume        2319.3(8)
_cod_database_code               2224727
_cod_database_fobs_code          2224727