4-(<i>N</i>,<i>N</i>-Dimethylamino)pyridinium perchlorate
Rosli Mohd Mustaqim; Shamsher Ali; Ibrahim Abdul Razak; Hoong-Kun Fun; Shyamaprosad Goswami; A. Adak; Acta Crystallographica Section E 61 (2005) o3733–o3734; doi:10.1107/S1600536805032605

data_2207189
_publ_section_title
;
 4-(<i>N</i>,<i>N</i>-Dimethylamino)pyridinium perchlorate
;
_journal_coeditor_code           CI6674
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3733
_journal_page_last               o3734
_journal_paper_doi               10.1107/S1600536805032605
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C7 H11 N2 + , Cl O4 -'
_chemical_formula_moiety         'C7 H11 N2 + , Cl O4 -'
_chemical_formula_sum            'C7 H11 Cl N2 O4'
_chemical_formula_weight         222.63
_chemical_name_common
;
DMAP perchlorate salt
;
_chemical_name_systematic
;
4-(N,N-Dimethylamino)pyridinium perchlorate
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.7710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.14290(10)
_cell_length_b                   14.8202(2)
_cell_length_c                   10.44930(10)
_cell_measurement_reflns_used    5229
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.8
_cell_volume                     983.16(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD area-detector'
_diffrn_measurement_method       \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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15960
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.1
_diffrn_reflns_theta_min         2.8
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.9417
_exptl_absorpt_correction_T_min  0.7471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0974P)^2^+0.3658P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                2368
_reflns_number_total             2881
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6674.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207189