####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ABDZNC20
#This CIF has been generated from an entry in the Cambridge Structural Database
_database_code_depnum_ccdc_archive 'CCDC 1100082'
_database_code_CSD               ABDZNC20
_audit_creation_method           'Created from the CSD'
_audit_update_record             
;
2019-03-07 downloaded from the CCDC.
;
_database_code_NBS               500044
_chemical_formula_moiety         '2(C8 H10 N3 1+),Cl4 Zn1 2-'
_chemical_name_systematic        
'bis(p-(N,N-Dimethylamino)phenyldiazonium) tetrachloro-zinc(ii)'
_chemical_absolute_configuration unk
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.44
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.132
_refine_ls_wR_factor_gt          0.132
_diffrn_radiation_probe          x-ray
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'B 1 1 2/b'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-B 2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2+z
3 -x,1/2-y,z
4 1/2-x,1/2-y,1/2+z
5 -x,-y,-z
6 1/2-x,-y,1/2-z
7 x,1/2+y,-z
8 1/2+x,1/2+y,1/2-z
_cell_length_a                   14.25(3)
_cell_length_b                   15.30(3)
_cell_length_c                   10.65(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.0(5)
_cell_volume                     2321.97
_cell_formula_units_Z            4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.45000 0.36300 0.48400
Cl2 Cl 0.37900 0.20400 0.74000
Zn1 Zn 0.50000 0.25000 0.61200
Cl1B Cl 0.55000 0.13700 0.48400
Cl2B Cl 0.62100 0.29600 0.74000
C1 C 0.33400 0.09500 0.24200
C2 C 0.39500 0.02300 0.27200
C3 C 0.41000 -0.03000 0.16500
C4 C 0.36800 -0.01500 0.04300
C5 C 0.30400 0.05600 0.02900
C6 C 0.28800 0.11600 0.12900
C7 C 0.34200 -0.05600 -0.18100
C8 C 0.44700 -0.15600 -0.03800
H1 H 0.42600 0.01100 0.36500
H2 H 0.45800 -0.08500 0.17500
H3 H 0.24200 0.17200 0.12100
N1 N 0.31100 0.15000 0.35200
N2 N 0.28800 0.20100 0.42800
N3 N 0.38800 -0.07300 -0.05400

#END
