#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://cod.ibt.lt/cod/cif/1/1100974.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100974
_chemical_name_common             [ZnCl4][H2Me2biim]
_chemical_formula_sum    'C8 H12 Cl4 N4 Zn'
_chemical_formula_weight          371.39
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'
_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    'C2/c'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
_cell_length_a                    15.816(3)
_cell_length_b                    8.9899(17)
_cell_length_c                    11.474(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  117.899(3)
_cell_angle_gamma                 90.00
_cell_volume                      1441.8(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     273(2)
_cell_measurement_reflns_used     1202
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
_exptl_crystal_description        prism
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.711
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              744
_exptl_absorpt_coefficient_mu     2.428
_exptl_absorpt_correction_type    SADABS
_exptl_absorpt_correction_T_min   0.6891
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_process_details    ?
_diffrn_ambient_temperature       273(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             2179
_diffrn_reflns_av_R_equivalents   0.0379
_diffrn_reflns_av_sigmaI/netI     0.0486
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -5
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          2.69
_diffrn_reflns_theta_max          25.04
_reflns_number_total              1268
_reflns_number_gt                 1030
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1268
_refine_ls_number_parameters      78
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0813
_refine_ls_R_factor_gt            0.0613
_refine_ls_wR_factor_ref          0.1384
_refine_ls_wR_factor_gt           0.1299
_refine_ls_goodness_of_fit_ref    1.633
_refine_ls_restrained_S_all       1.633
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Zn Zn 0.5000 0.35216(10) 0.7500 0.0296(3) Uani 1 2 d S . .
Cl1 Cl 0.60069(11) 0.49552(17) 0.92496(15) 0.0443(5) Uani 1 1 d . . .
Cl2 Cl 0.41400(11) 0.2104(2) 0.81893(15) 0.0464(5) Uani 1 1 d . . .
N1 N 0.4387(3) 0.7449(6) 0.8450(5) 0.0391(12) Uani 1 1 d . . .
N2 N 0.3729(3) 0.8743(5) 0.6648(4) 0.0274(10) Uani 1 1 d . . .
C1 C 0.4546(3) 0.8119(6) 0.7526(5) 0.0277(12) Uani 1 1 d . . .
C2 C 0.3442(4) 0.7631(7) 0.8139(6) 0.0415(15) Uani 1 1 d . . .
H2 H 0.3139 0.7269 0.8607 0.050 Uiso 1 1 calc R . .
C3 C 0.3039(4) 0.8445(7) 0.7014(6) 0.0378(14) Uani 1 1 d . . .
H3 H 0.2404 0.8747 0.6569 0.045 Uiso 1 1 calc R . .
C4 C 0.3596(4) 0.9653(7) 0.5505(6) 0.0424(16) Uani 1 1 d . . .
H4C H 0.4184 0.9689 0.5455 0.064 Uiso 1 1 calc R . .
H4B H 0.3411 1.0643 0.5605 0.064 Uiso 1 1 calc R . .
H4A H 0.3105 0.9219 0.4712 0.064 Uiso 1 1 calc R . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Zn 0.0271(5) 0.0347(6) 0.0276(5) 0.000 0.0133(4) 0.000
Cl1 0.0374(8) 0.0436(9) 0.0342(8) -0.0039(7) 0.0022(7) -0.0003(7)
Cl2 0.0499(10) 0.0539(11) 0.0501(10) -0.0022(8) 0.0356(8) -0.0091(8)
N1 0.033(3) 0.046(3) 0.039(3) 0.006(2) 0.018(2) 0.000(2)
N2 0.026(2) 0.030(3) 0.028(2) 0.001(2) 0.013(2) 0.0006(19)
C1 0.017(3) 0.029(3) 0.032(3) -0.001(2) 0.008(2) -0.005(2)
C2 0.034(3) 0.045(4) 0.047(4) 0.005(3) 0.020(3) 0.000(3)
C3 0.027(3) 0.048(4) 0.038(3) 0.000(3) 0.016(3) -0.001(3)
C4 0.039(3) 0.054(4) 0.040(3) 0.013(3) 0.024(3) 0.008(3)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Zn Cl2 2.2597(16) 2_656 ?
Zn Cl2 2.2597(16) . ?
Zn Cl1 2.2881(16) . ?
Zn Cl1 2.2881(15) 2_656 ?
N1 C1 1.342(7) . ?
N1 C2 1.374(8) . ?
N2 C1 1.335(7) . ?
N2 C3 1.367(7) . ?
N2 C4 1.475(7) . ?
C1 C1 1.463(10) 2_656 ?
C2 C3 1.355(8) . ?
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
Cl2 Zn Cl2 111.35(10) 2_656 . ?
Cl2 Zn Cl1 109.81(6) 2_656 . ?
Cl2 Zn Cl1 107.24(6) . . ?
Cl2 Zn Cl1 107.24(6) 2_656 2_656 ?
Cl2 Zn Cl1 109.81(6) . 2_656 ?
Cl1 Zn Cl1 111.43(9) . 2_656 ?
C1 N1 C2 109.0(5) . . ?
C1 N2 C3 108.5(5) . . ?
C1 N2 C4 126.1(5) . . ?
C3 N2 C4 125.4(5) . . ?
N2 C1 N1 108.1(4) . . ?
N2 C1 C1 126.3(6) . 2_656 ?
N1 C1 C1 125.6(5) . 2_656 ?
C3 C2 N1 106.3(5) . . ?
C2 C3 N2 108.1(5) . . ?
_diffrn_measured_fraction_theta_max    0.985
_diffrn_reflns_theta_full              25.04
_diffrn_measured_fraction_theta_full   0.985
_refine_diff_density_max    0.458
_refine_diff_density_min   -0.569
_refine_diff_density_rms    0.124
