<i>N</i>'-[4-(Diethylamino)benzylidene]pyrazine-2-carbohydrazide dihydrate
Xue-Fang Shi; Zhi-Yong Xing; Acta Crystallographica Section E 63 (2007) o4723–o4723; doi:10.1107/S1600536807058047

data_2216303
_publ_section_title
;
 <i>N</i>'-[4-(Diethylamino)benzylidene]pyrazine-2-carbohydrazide
 dihydrate
;
_journal_coeditor_code           BT2595
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4723
_journal_page_last               o4723
_journal_paper_doi               10.1107/S1600536807058047
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H19 N5 O1, 2H2 O'
_chemical_formula_moiety         'C16 H19 N5 O1, 2(H2 O)'
_chemical_formula_sum            'C16 H23 N5 O3'
_chemical_formula_weight         333.39
_chemical_name_systematic
;
N'-[4-(Diethylamino)benzylidene]pyrazine-2-carbohydrazide 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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.158(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.422(3)
_cell_length_b                   10.761(3)
_cell_length_c                   12.820(3)
_cell_measurement_reflns_used    1713
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.48
_cell_volume                     1749.1(7)
_computing_cell_refinement       'SMART Bruker (1997)'
_computing_data_collection       'SMART Bruker (1997)'
_computing_data_reduction        'SAINT Bruker (1997)'
_computing_molecular_graphics    'SHELXTL Bruker (1997)'
_computing_publication_material  'SHELXTL Bruker (1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8345
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.9770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.233
_refine_ls_extinction_coef       0.014(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3559
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0589P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                1920
_reflns_number_total             3559
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2595.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      'P 21/c'
_cod_database_code               2216303
_cod_database_fobs_code          2216303