2-[5-(2,2-Dimethylpropanamido)-1<i>H</i>-pyrazol-3-yl]pyridinium chloride
Christopher M. Pask; Colin A. Kilner; Malcolm A. Halcrow; Acta Crystallographica Section E 63 (2007) o2933–o2933; doi:10.1107/S1600536807022866

data_2213776
_publ_section_title
;
 2-[5-(2,2-Dimethylpropanamido)-1<i>H</i>-pyrazol-3-yl]pyridinium
 chloride
;
_journal_coeditor_code           GG3091
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2933
_journal_page_last               o2933
_journal_paper_doi               10.1107/S1600536807022866
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H17 N4 O +, Cl -'
_chemical_formula_moiety         'C13 H17 N4 O +, Cl -'
_chemical_formula_sum            'C13 H17 Cl N4 O'
_chemical_formula_weight         280.76
_chemical_name_systematic
;
2-[5-(2,2-Dimethylpropanamido)-1H-pyrazol-3-yl]pyridinium chloride
;
_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                91.6357(7)
_cell_angle_beta                 95.5828(7)
_cell_angle_gamma                115.9693(13)
_cell_formula_units_Z            2
_cell_length_a                   9.02260(10)
_cell_length_b                   9.1638(2)
_cell_length_c                   9.7919(2)
_cell_measurement_reflns_used    10651
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.10
_cell_volume                     722.11(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'X-SEED (Barbour, 2003)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10651
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  1.070
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0939P)^2^+0.0869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                2590
_reflns_number_total             3204
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3091.cif
_cod_data_source_block           I
_cod_database_code               2213776
_cod_database_fobs_code          2213776