#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/16/2201681.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201681
loop_
_publ_author_name
'Chen-Xin Cai'
'Li Xu'
'Yun-Qi Tian'
'Xiao-Zeng You'
_publ_section_title
;
 The complex salt benzodiimidazolium tetrachlorozincate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m399
_journal_page_last               m401
_journal_paper_doi               10.1107/S1600536802011893
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C8 H8 N4 1+, Zn Cl4 1-'
_chemical_formula_moiety         'C8 H8 N4 1+, Zn Cl4 1-'
_chemical_formula_sum            'C8 H8 Cl4 N4 Zn'
_chemical_formula_weight         367.35
_chemical_name_systematic        ?
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.719(2)
_cell_length_b                   9.276(2)
_cell_length_c                   15.226(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     1231.4(5)
_computing_cell_refinement
'CAD-4 VAX/PC Diffractometer Control Software'
_computing_data_collection
'CAD-4 VAX/PC Diffractometer Control Software (Enraf-Nonius, 1988)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1169
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.841
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.411
_refine_ls_extinction_coef       0.0081(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0536P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                539
_reflns_number_total             607
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ww6029.cif
_cod_data_source_block           I
_cod_database_code               2201681
_cod_database_fobs_code          2201681
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N1 0.3754(2) 0.21154(17) 0.60050(15) 0.0332(5) Uani d . 1 . . N
C2 0.5000 0.2760(3) 0.6304(2) 0.0354(8) Uani d S 1 . . C
C1 0.4192(3) 0.0969(2) 0.54709(15) 0.0275(5) Uani d . 1 . . C
C3 0.3322(4) 0.0000 0.5000 0.0290(7) Uani d S 1 . . C
H1A 0.2757 0.2335 0.6184 0.050(8) Uiso d R 1 . . H
H3A 0.2241 0.0000 0.5000 0.050(11) Uiso d SR 1 . . H
H2A 0.5000 0.3571 0.6586 0.058(13) Uiso d SR 1 . . H
Zn1 0.0000 0.29266(5) 0.7500 0.0299(3) Uani d S 1 . . Zn
Cl1 0.0000 0.16128(8) 0.62204(6) 0.0319(3) Uani d S 1 . . Cl
Cl2 0.21445(10) 0.42793(8) 0.7500 0.0374(3) Uani d S 1 . . Cl
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.0314(11) 0.0349(10) 0.0334(12) 0.0023(8) 0.0065(10) -0.0023(8)
C2 0.049(2) 0.0312(18) 0.0256(19) 0.000 0.000 -0.0025(13)
C1 0.0263(11) 0.0305(10) 0.0256(12) 0.0002(9) 0.0035(10) 0.0032(9)
C3 0.0186(15) 0.0382(16) 0.0303(19) 0.000 0.000 0.0029(14)
Zn1 0.0244(4) 0.0374(4) 0.0279(4) 0.000 0.000 0.000
Cl1 0.0278(5) 0.0374(5) 0.0306(5) 0.000 0.000 -0.0040(3)
Cl2 0.0300(5) 0.0405(5) 0.0417(5) -0.0068(3) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 N1 C1 . . 108.8(2) yes
C2 N1 H1A . . 124.5 ?
C1 N1 H1A . . 126.3 ?
N1 C2 N1 . 12_655 110.6(3) ?
N1 C2 H2A . . 124.3 yes
N1 C2 H2A 12_655 . 124.3 ?
C3 C1 N1 . . 130.6(2) yes
C3 C1 C1 . 12_655 123.42(15) ?
N1 C1 C1 . 12_655 105.91(12) ?
C1 C3 C1 . 4_556 113.2(3) ?
C1 C3 H3A . . 123.4 ?
C1 C3 H3A 4_556 . 123.4 ?
Cl1 Zn1 Cl1 . 10_557 115.95(5) yes
Cl2 Zn1 Cl1 . . 107.188(16) yes
Cl2 Zn1 Cl1 3_556 . 107.188(16) ?
Cl2 Zn1 Cl1 . 10_557 107.188(16) ?
Cl2 Zn1 Cl1 3_556 10_557 107.188(16) ?
Cl2 Zn1 Cl2 . 3_556 112.27(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . 1.392(3) yes
N1 C2 . 1.321(3) yes
N1 H1A . 0.9340 yes
C2 N1 12_655 1.321(3) ?
C2 H2A . 0.8659 yes
C1 C3 . 1.378(3) yes
C1 C1 12_655 1.409(4) ?
C3 C1 4_556 1.378(3) ?
C3 H3A . 0.9426 yes
Zn1 Cl1 . 2.2980(9) yes
Zn1 Cl1 10_557 2.2980(9) ?
Zn1 Cl2 . 2.2517(9) yes
Zn1 Cl2 3_556 2.2517(9) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A Cl1 0.93 2.50 3.323(2) 148
N1 H1A Cl2 0.93 2.75 3.344(2) 123
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C1 N1 C2 N1 . 12_655 -0.1(4)
C2 N1 C1 C3 . . -178.6(2)
C2 N1 C1 C1 . 12_655 0.1(2)
N1 C1 C3 C1 . 4_556 178.5(3)
C1 C1 C3 C1 12_655 4_556 0.0
