<i>N</i>'-Acetyl-5-amino-1-methyl-1<i>H</i>-pyrazole-4-carbohydrazonamide dihydrate
Dolzhenko, Anna V.; Dolzhenko, Anton V.; Tan, Geok Kheng; Koh, Lip Lin; Pastorin, Giorgia; Acta Crystallographica Section E 66 (2010) o1209–o1210; doi:10.1107/S1600536810015357

data_2225814
_publ_section_title
;
 <i>N</i>'-Acetyl-5-amino-1-methyl-1<i>H</i>-pyrazole-4-carbohydrazonamide
 dihydrate
;
_journal_coeditor_code           CI5086
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1209
_journal_page_last               o1210
_journal_paper_doi               10.1107/S1600536810015357
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C7 H12 N6 O, 2H2 O'
_chemical_formula_moiety         'C7 H12 N6 O, 2(H2 O)'
_chemical_formula_sum            'C7 H16 N6 O3'
_chemical_formula_weight         232.26
_chemical_melting_point          513
_chemical_name_systematic
;
<i>N</i>'-Acetyl-5-amino-1-methyl-1<i>H</i>-pyrazole-4-carbohydrazonamide
dihydrate
;
_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                102.645(2)
_cell_angle_beta                 101.440(2)
_cell_angle_gamma                110.810(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5496(9)
_cell_length_b                   7.6208(9)
_cell_length_c                   11.2518(13)
_cell_measurement_reflns_used    1515
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.03
_cell_volume                     562.75(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3963
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.9528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0711P)^2^+0.1961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                2174
_reflns_number_total             2548
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5086.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        562.75(11)
_cod_database_code               2225814
_cod_database_fobs_code          2225814