Crystal structure of 4-(dimethylamino)-1-(prop-2-yn-1-yl)pyridin-1-ium perchlorate, C10H13ClN2O4
Messali, Mouslim; Aouad, Mohamed Reda; Rezki, Nadjet; Almutairi, M. Saud; Warad, Ismail; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 897–898; doi:10.1515/ncrs-2018-0084

data_8106336
_publ_section_title
;
 Crystal structure of 4-(dimethylamino)-1-(prop-2-yn-1-yl)pyridin-1-ium
 perchlorate, C10H13ClN2O4
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              897
_journal_page_last               898
_journal_paper_doi               10.1515/ncrs-2018-0084
_journal_volume                  233
_journal_year                    2018
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C10 H13 N2, Cl O4'
_chemical_formula_sum            'C10 H13 Cl N2 O4'
_chemical_formula_weight         260.67
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.903(2)
_cell_length_b                   9.1004(15)
_cell_length_c                   8.7560(14)
_cell_measurement_reflns_used    1100
_cell_measurement_temperature    296
_cell_measurement_theta_max      66.58
_cell_measurement_theta_min      5.94
_cell_volume                     1187.5(3)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-08 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13090
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        66.58
_diffrn_reflns_theta_max         66.58
_diffrn_reflns_theta_min         5.94
_exptl_absorpt_coefficient_mu    2.934
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_Flack   .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0450P)^2^+0.6260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                1100
_reflns_number_total             1111
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            suppl_ncrs-2018-0084_suppl.cif
_cod_data_source_block           3
_cod_database_code               8106336