(<i>E</i>,<i>E</i>)-1-(2-Hydroxyimino-1-phenylethylidene)semicarbazide monohydrate
Öztürk, Aslı; Babahan, İlknur; Sarıkavaklı, Nursabah; Hökelek, Tuncer; Acta Crystallographica Section E 65 (2009) o1059–o1060; doi:10.1107/S1600536809013865

data_2221683
_publ_section_title
;
 (<i>E</i>,<i>E</i>)-1-(2-Hydroxyimino-1-phenylethylidene)semicarbazide
 monohydrate
;
_journal_coeditor_code           HB2932
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1059
_journal_page_last               o1060
_journal_paper_doi               10.1107/S1600536809013865
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C9 H10 N4 O2, H2 O'
_chemical_formula_moiety         'C9 H10 N4 O2, H2 O'
_chemical_formula_sum            'C9 H12 N4 O3'
_chemical_formula_weight         224.23
_chemical_name_systematic
;
(<i>E</i>,<i>E</i>)-1-(2-Hydroxyimino-1-phenylethylidene)semicarbazide
monohydrate
;
_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                71.900(3)
_cell_angle_beta                 89.998(5)
_cell_angle_gamma                78.538(5)
_cell_formula_units_Z            2
_cell_length_a                   5.5593(2)
_cell_length_b                   8.2701(3)
_cell_length_c                   12.6193(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      8.6
_cell_volume                     539.29(4)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'Non-profiled \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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1953
_diffrn_reflns_theta_full        24.28
_diffrn_reflns_theta_max         24.28
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1752
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.414
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0859P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                867
_reflns_number_total             1752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2932.cif
_cod_data_source_block           I
_cod_database_code               2221683
_cod_database_fobs_code          2221683