4-[(2<i>E</i>)-2-(4-Chlorobenzylidene)hydrazinylidene]-1-methyl-1,4-dihydropyridine monohydrate
Aydın, Abdullah; Akkurt, Mehmet; Alptüzün, Vildan; Büyükgüngör, Orhan; Holzgrabe, Ulrike; Radacki, Krzysztof; Acta Crystallographica Section E 66 (2010) o1324–o1325; doi:10.1107/S1600536810015709

data_2226286
_publ_section_title
;
 4-[(2<i>E</i>)-2-(4-Chlorobenzylidene)hydrazinylidene]-1-methyl-1,4-dihydropyridine
 monohydrate
;
_journal_coeditor_code           SJ2782
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1324
_journal_page_last               o1325
_journal_paper_doi               10.1107/S1600536810015709
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H12 Cl N3, H2 O'
_chemical_formula_moiety         'C13 H12 Cl N3, H2 O'
_chemical_formula_sum            'C13 H14 Cl N3 O'
_chemical_formula_weight         263.72
_chemical_name_systematic
;
4-[(2<i>E</i>)-2-(4-Chlorobenzylidene)hydrazinylidene]-1-methyl-
1,4-dihydropyridine monohydrate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 113.855(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8492(4)
_cell_length_b                   20.3101(10)
_cell_length_c                   12.2035(7)
_cell_measurement_reflns_used    11448
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      1.82
_cell_volume                     1325.90(14)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14028
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0426P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                1746
_reflns_number_total             2759
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2782.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226286
_cod_database_fobs_code          2226286