2,4-Dimethylpyrido[1,2-<i>a</i>]pyrimidin-5-ium perchlorate
Posel, Maciej; Stoeckli-Evans, Helen; IUCrData 1 (2016) x161543–; doi:10.1107/S2414314616015431

data_1544293
_publ_section_title
;
 2,4-Dimethylpyrido[1,2-<i>a</i>]pyrimidin-5-ium perchlorate
;
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161543
_journal_paper_doi               10.1107/S2414314616015431
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C10 H11 N2 +, Cl O4 -'
_chemical_formula_moiety         'C10 H11 N2 +, Cl O4 -'
_chemical_formula_sum            'C10 H11 Cl N2 O4'
_chemical_formula_weight         258.66
_chemical_name_systematic
;
2,4-Dimethylpyrido[1,2-<i>a</i>]pyrimidin-5-ium perchlorate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 107.763(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5178(11)
_cell_length_b                   7.8321(9)
_cell_length_c                   12.6354(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.35
_cell_measurement_theta_min      14.05
_cell_volume                     1179.7(2)
_computing_cell_refinement
;
<i>STADI4</i> (Stoe & Cie, 1997)
;
_computing_data_collection
;
<i>STADI4</i> (Stoe & Cie, 1997)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 1997)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe AED2 four-circle'
_diffrn_measurement_method       '\w/2\q scans'
_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  0.0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2198
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.502
_diffrn_reflns_theta_min         2.601
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.244
_refine_ls_extinction_coef       0.0139(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.9648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                1447
_reflns_number_total             2198
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4014sup1.cif
_cod_data_source_block           I
_cod_database_code               1544293
_shelx_hkl_checksum              94388
_shelx_res_checksum              20963
_shelxl_version_number           2014/6
_cod_database_fobs_code 1544293