2-{2-[4-(Dimethylamino)phenyl]diazen-1-ium-1-yl}pyridinium tetrachloridozincate
Leesakul, Nararak; Runrueng, Wassana; Saithong, Saowanit; Pakawatchai, Chaveng; Acta Crystallographica Section E 68 (2012) m837–; doi:10.1107/S1600536812023689

data_2235208
_publ_section_title
;
 2-{2-[4-(Dimethylamino)phenyl]diazen-1-ium-1-yl}pyridinium
 tetrachloridozincate
;
_journal_coeditor_code           QM2069
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m837
_journal_paper_doi               10.1107/S1600536812023689
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C13 H16 N4) [Zn Cl4]'
_chemical_formula_moiety         'C13 H16 N4 2+, Cl4 Zn 2-'
_chemical_formula_sum            'C13 H16 Cl4 N4 Zn'
_chemical_formula_weight         435.47
_chemical_name_systematic
;
2-{2-[4-(Dimethylamino)phenyl]diazen-1-ium-1-yl}pyridinium
tetrachloridozincate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.8830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4556(4)
_cell_length_b                   21.4126(10)
_cell_length_c                   11.1924(5)
_cell_measurement_reflns_used    3620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.60
_cell_measurement_theta_min      2.65
_cell_volume                     1760.28(15)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrea <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), WinGX (Farrugia, 1999)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'Frames, each covering 0.3 \% in \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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16401
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.002
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            redbrown
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3094
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.8053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                2687
_reflns_number_total             3094
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qm2069.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235208
_cod_database_fobs_code          2235208