5-(<i>p</i>-Anisidino)-4-cyano-2,3-dihydro-3-pyrazolone Hemihydrate, C~11~H~10~N~4~O~2~.0.5H~2~O
Capparelli, M. V.; Charris, J. E.; Domínguez, J. N.; Acta Crystallographica Section C 52 (1996) 447–449; doi:10.1107/S0108270195009206

data_2004476
_publ_section_title
;
 5-(<i>p</i>-Anisidino)-4-cyano-2,3-dihydro-3-pyrazolone Hemihydrate,
 C~11~H~10~N~4~O~2~.0.5H~2~O
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              447
_journal_page_last               449
_journal_paper_doi               10.1107/S0108270195009206
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C11 H10 N4 O2, 0.5H2 O'
_chemical_formula_sum            'C11 H11 N4 O2.5'
_chemical_formula_weight         239.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.1(1)
_cell_angle_beta                 99.1(2)
_cell_angle_gamma                99.0(2)
_cell_formula_units_Z            4
_cell_length_a                   10.55(2)
_cell_length_b                   12.26(2)
_cell_length_c                   9.76(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      18.1
_cell_measurement_theta_min      10.2
_cell_volume                     1113(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993b)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        3.74
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       prism
_exptl_crystal_F_000             500.00
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.574
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         2025
_refine_ls_R_factor_obs          0.0388
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
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_reflns_number_observed          2025
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_reflns_observed_criterion       I>2\s(I)
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