(<i>E</i>)-Methyl <i>N</i>'-(3-hydroxybenzylidene)hydrazinecarboxylate dihydrate
Li, Wei-Wei; Yu, Tie-Ming; Lv, Lu-Ping; Hu, Xian-Chao; Acta Crystallographica Section E 67 (2011) o2584–; doi:10.1107/S1600536811035689

data_2231892
_publ_section_title
;
 (<i>E</i>)-Methyl <i>N</i>'-(3-hydroxybenzylidene)hydrazinecarboxylate
 dihydrate
;
_journal_coeditor_code           HB6397
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2584
_journal_paper_doi               10.1107/S1600536811035689
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C9 H10 N2 O3, 2H2 O'
_chemical_formula_moiety         'C9 H10 N2 O3, 2(H2 O)'
_chemical_formula_sum            'C9 H14 N2 O5'
_chemical_formula_weight         230.22
_chemical_name_systematic
;
(<i>E</i>)-methyl
<i>N</i>'-(3-hydroxybenzylidene)hydrazinecarboxylate 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.675(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.7316(16)
_cell_length_b                   20.785(3)
_cell_length_c                   9.5259(16)
_cell_measurement_reflns_used    4438
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.6
_cell_volume                     2289.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19583
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.142
_refine_ls_extinction_coef       0.0121(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0525P)^2^+0.6042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                3346
_reflns_number_total             4438
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6397.cif
_cod_data_source_block           I
_cod_original_cell_volume        2289.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231892
_cod_database_fobs_code          2231892