A structural and theoretical study of intermolecular interactions in nicotinohydrazide dihydrochloride
Kruszynski, Rafal; Acta Crystallographica Section C 67 (2011) o52–o56; doi:10.1107/S0108270110051644

data_2017995
_publ_section_title
;
 A structural and theoretical study of intermolecular interactions in
 nicotinohydrazide dihydrochloride
;
_journal_coeditor_code           UK3027
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o52
_journal_page_last               o56
_journal_paper_doi               10.1107/S0108270110051644
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H9 N3 O 2+, 2Cl -'
_chemical_formula_moiety         'C6 H9 N3 O 2+, 2(Cl -)'
_chemical_formula_sum            'C6 H9 Cl2 N3 O'
_chemical_formula_weight         210.06
_chemical_name_common            'Nicotinic acid hydrazide dihydrochloride'
_chemical_name_systematic
;
3-(azaniumylcarbamoyl)pyridinium dichloride
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.559(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4516(7)
_cell_length_b                   12.5202(12)
_cell_length_c                   7.5020(6)
_cell_measurement_reflns_used    893
_cell_measurement_temperature    90.0(10)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2
_cell_volume                     869.75(13)
_computing_cell_refinement       'CrysAlis RED (UNIL IC & Kuma, 2000)'
_computing_data_collection       'CrysAlis CCD (UNIL IC & Kuma, 2000)'
_computing_data_reduction        'CrysAlis RED (UNIL IC & Kuma, 2000)'
_computing_molecular_graphics
;
XP in SHELXTL/PC (Sheldrick, 2008) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(10)
_diffrn_detector_area_resol_mean 1048576
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12309
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  33.33
_diffrn_standards_number         7
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      1.60
_exptl_crystal_density_method    'Berman density torsion balance'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.183
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0289P)^2^+0.5818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                1598
_reflns_number_total             1657
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            uk3027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017995
_cod_database_fobs_code          2017995