1-(2,4-Dihydroxyphenyl)ethanone [(1<i>H</i>-indol-3-yl)acetyl]hydrazone–2-(1<i>H</i>-indol-3-yl)acetohydrazide (1/1)
Ali, Hapipah M.; Zuraini, Kadir; Wan Jefrey, Basirun; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) o1729–o1730; doi:10.1107/S1600536807010860

data_2212953
_publ_section_title
;1-(2,4-Dihydroxyphenyl)ethanone
 [(1<i>H</i>-indol-3-yl)acetyl]hydrazone--2-(1<i>H</i>-indol-3-yl)acetohydrazide
 (1/1)
;
_journal_coeditor_code           LH2323
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1729
_journal_page_last               o1730
_journal_paper_doi               10.1107/S1600536807010860
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H10 N3 O, C18 H18 N3 O3'
_chemical_formula_moiety         'C10 H10 N3 O, C18 H18 N3 O3'
_chemical_formula_sum            'C28 H28 N6 O4'
_chemical_formula_weight         512.56
_chemical_name_systematic
;
1-(2,4-Dihydroxyphenyl)ethanone [(1<i>H</i>-indol-3-yl)acetyl]hydrazone--
2-(1<i>H</i>-indol-3-yl)acetohydrazide (1/1)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 98.1860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   49.2086(6)
_cell_length_b                   5.02920(10)
_cell_length_c                   9.84010(10)
_cell_measurement_reflns_used    7984
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.2
_cell_measurement_theta_min      2.5
_cell_volume                     2410.41(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'medium-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16582
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         0.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         2770
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.047
_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^)+(0.1185P)^2^+1.5332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.138
_refine_ls_wR_factor_ref         0.147
_reflns_number_gt                2726
_reflns_number_total             2770
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2323.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2212953
_cod_database_fobs_code          2212953