Pyridin-4-ylmethanaminium perchlorate monohydrate
Seidel, Rüdiger W.; Kolev, Tsonko M.; IUCrData 8 (2023) x230459–; doi:10.1107/S2414314623004595

data_1569231
_publ_section_title
;
 Pyridin-4-ylmethanaminium perchlorate monohydrate
;
_journal_coeditor_code           WM4189
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x230459
_journal_paper_doi               10.1107/S2414314623004595
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C6 H9 N2 +, Cl O4 -, H2 O'
_chemical_formula_moiety         'C6 H9 N2 +, Cl O4 -, H2 O'
_chemical_formula_sum            'C6 H11 Cl N2 O5'
_chemical_formula_weight         226.62
_chemical_name_common
;
4-Picolylammonium perchlorate monohydrate
;
_chemical_name_systematic
;
Pyridin-4-ylmethanaminium perchlorate monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 101.799(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.1239(2)
_cell_length_b                   22.1397(6)
_cell_length_c                   9.5463(3)
_cell_measurement_reflns_used    4316
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.3950
_cell_measurement_theta_min      3.5670
_cell_volume                     1887.61(9)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2018)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      110(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur2, Oxford Diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16791
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.864
_diffrn_reflns_theta_min         2.814
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSPACK</i> in <i>CrysAlisPro</i>; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4422
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+1.2652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                3163
_reflns_number_total             4422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4189.cif
_cod_data_source_block           I
_cod_original_cell_volume        1887.62(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1569231
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              98118
_shelx_res_checksum              59445