4,5-Dihydro-3-methyl-5-(4-methylphenyl)-1<i>H</i>-pyrazole-1-carboxamidinium acetate acetone hemisolvate
Kettmann, Viktor; Světlík, Jan; Acta Crystallographica Section C 58 (2002) o423–o424; doi:10.1107/S010827010200937X

data_2012810
_publ_section_title
;
 4,5-Dihydro-3-methyl-5-(4-methylphenyl)-1<i>H</i>-pyrazole-1-carboxamidinium
 acetate acetone hemisolvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o423
_journal_page_last               o424
_journal_paper_doi               10.1107/S010827010200937X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C12 H17 N4 1+, C2 H3 O2 1-, 0.5C3 H6 O'
_chemical_formula_moiety         'C12 H17 N4 1+, C2 H3 O2 1-, 0.5C3 H6 O'
_chemical_formula_sum            'C15.5 H23 N4 O2.5'
_chemical_formula_weight         305.38
_chemical_melting_point          494
_chemical_name_systematic
;
4,5-Dihydro-3-methyl-5-(4-methylphenyl)-1H-pyrazole-1-carboxamidinium
acetate acetone hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 129.15(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.679(11)
_cell_length_b                   8.126(4)
_cell_length_c                   18.776(9)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      9
_cell_volume                     3275(4)
_computing_cell_refinement       'Syntex Software'
_computing_data_collection       'Syntex Software (Syntex, 1973)'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) '
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_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  0.0425
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2972
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      1.240(10)
_exptl_crystal_density_method    'flotation in bromoform/c-hexane'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1372P)^2^+0.7484P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2291
_reflns_number_gt                1600
_reflns_number_total             2883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1208.cif
_cod_data_source_block           I
_cod_original_cell_volume        3275(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012810
_cod_database_fobs_code          2012810