Crystal structure of 4-{2-[4-(dimethylamino)phenyl]diazen-1-yl}-1-methylpyridinium iodide
Chulvi, Katherine; Costero, Ana; Ochando, Luis E.; Gaviña, Pablo; Acta Crystallographica Section E 71 (2015) o1069–o1070; doi:10.1107/S2056989015023646

data_2241501
_publ_section_title
;
 Crystal structure of
 4-{2-[4-(dimethylamino)phenyl]diazen-1-yl}-1-methylpyridinium iodide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1069
_journal_page_last               o1070
_journal_paper_doi               10.1107/S2056989015023646
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H17 N4 +, I -'
_chemical_formula_moiety         'C14 H17 N4 +, I -'
_chemical_formula_sum            'C14 H17 I N4'
_chemical_formula_weight         368.21
_chemical_name_common            '[ DAZOP^+^][I^-^]'
_chemical_name_systematic
;
4-{2-[4-(Dimethylamino)phenyl]diazen-1-yl}-1-methylpyridinium iodide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.929(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0508(14)
_cell_length_b                   7.2790(5)
_cell_length_c                   11.3760(9)
_cell_measurement_reflns_used    2009
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.8102
_cell_measurement_theta_min      2.2780
_cell_volume                     1476.60(19)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3 Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5694
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.284
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.784
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2591
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      0.764
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0256P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                1642
_reflns_number_total             2591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bg2576sup1.cif
_cod_data_source_block           I
_cod_database_code               2241501
_cod_database_fobs_code          2241501
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.938
_shelx_hkl_checksum              55932
_shelx_res_checksum              2882