Crystal structure of 4-carbamoylpyridinium chloride
Fellows, Simon M.; Prior, Timothy J.; Acta Crystallographica Section E 72 (2016) 436–439; doi:10.1107/S2056989016003340

data_2241588
_publ_section_title
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 Crystal structure of 4-carbamoylpyridinium chloride
;
_journal_coeditor_code           ZL2658
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              436
_journal_page_last               439
_journal_paper_doi               10.1107/S2056989016003340
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C6 H7 N2 O +, Cl -'
_chemical_formula_moiety         'C6 H7 N2 O +, Cl -'
_chemical_formula_sum            'C6 H7 Cl N2 O'
_chemical_formula_weight         158.59
_chemical_name_common            'Isonicotinamide Hydrochloride'
_chemical_name_systematic        '4-Carbamoylpyridinium chloride'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 117.545(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.960(2)
_cell_length_b                   5.1055(4)
_cell_length_c                   12.4664(9)
_cell_measurement_reflns_used    5016
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      59.1
_cell_measurement_theta_min      3.7
_cell_volume                     1408.6(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2012)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2012)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4768
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.157
_diffrn_reflns_theta_min         1.840
_exptl_absorpt_coefficient_mu    0.47
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.8611
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>X-RED</i> and <i>X-SHAPE</i>; Stoe & Cie, 2012)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1865
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0636P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                1520
_reflns_number_total             1865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2658sup1.cif
_cod_data_source_block           I
_cod_database_code               2241588
_cod_database_fobs_code          2241588
_shelx_hkl_checksum              92007
_shelx_res_checksum              1836