#------------------------------------------------------------------------------
#$Date: 2016-06-26 04:39:49 +0300 (Sun, 26 Jun 2016) $
#$Revision: 183940 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/17/2241741.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_2241741
loop_
_publ_author_name
'Zick, Patricia L.'
'Geiger, David K.'
_publ_section_title
;
 Structural characterization of two benzene-1,2-diamine complexes of zinc
 chloride: a molecular compound and a co-crystal salt
;
_journal_coeditor_code           LH5817
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1037
_journal_page_last               1042
_journal_paper_doi               10.1107/S2056989016010033
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn Cl2 (C6 H8 N2)]'
_chemical_formula_moiety         'C6 H8 Cl2 N2 Zn'
_chemical_formula_sum            'C6 H8 Cl2 N2 Zn'
_chemical_formula_weight         244.41
_chemical_name_common            C6H8N2ZnCl2
_chemical_name_systematic
;
(Benzene-1,2-diamine-κ²N,N')dichloroidozinc
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4039(9)
_cell_length_b                   7.5206(7)
_cell_length_c                   14.1667(15)
_cell_measurement_reflns_used    6300
_cell_measurement_temperature    300.(2)
_cell_measurement_theta_max      29.1629
_cell_measurement_theta_min      2.8142
_cell_volume                     895.37(16)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae et al., 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      300.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9435
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    3.274
_exptl_absorpt_correction_T_max  0.56
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0198
_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/[σ²(Fo²)+(0.0226P)²+0.2253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                1026
_reflns_number_total             1129
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lh5817sup1.cif
_cod_data_source_block           Ia
_cod_database_code               2241741
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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_occupancy
Zn Zn1 0.12910(3) 0.75 0.38035(2) 0.03301(10) Uani d 1
N N1 0.3667(2) 0.75 0.34928(13) 0.0359(5) Uani d 1
H H1 0.393(2) 0.656(3) 0.3182(15) 0.050(6) Uiso d 1
N N2 0.1999(2) 0.75 0.51849(13) 0.0362(5) Uani d 1
H H2 0.162(3) 0.660(3) 0.5468(16) 0.057(6) Uiso d 1
Cl Cl1 0.00181(5) 0.50621(6) 0.33277(3) 0.04250(13) Uani d 1
C C1 0.4560(3) 0.75 0.43712(14) 0.0301(4) Uani d 1
C C2 0.3724(2) 0.75 0.52146(14) 0.0293(4) Uani d 1
C C3 0.4541(3) 0.75 0.60645(15) 0.0406(5) Uani d 1
H H3 0.3982 0.75 0.6631 0.049 Uiso calc 1
C C4 0.6191(3) 0.75 0.60699(19) 0.0496(7) Uani d 1
H H4 0.6742 0.75 0.6639 0.059 Uiso calc 1
C C5 0.7007(3) 0.75 0.5231(2) 0.0508(7) Uani d 1
H H5 0.8114 0.75 0.5236 0.061 Uiso calc 1
C C6 0.6208(3) 0.75 0.43830(19) 0.0434(6) Uani d 1
H H6 0.6774 0.75 0.3819 0.052 Uiso calc 1
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_3
_geom_angle
_geom_angle_publ_flag
Cl1 Zn1 Cl1 7_575 110.82(2) y
N1 Zn1 N2 . 85.53(8) y
N1 Zn1 Cl1 . 113.82(3) y
N2 Zn1 Cl1 . 115.42(3) y
N2 Zn1 Cl1 7_575 115.42(3) ?
N1 Zn1 Cl1 7_575 113.82(3) ?
Zn1 N2 H2 . 110.1(15) ?
C2 N2 H2 . 111.3(15) ?
C2 N2 Zn1 . 108.56(13) ?
Zn1 N1 H1 . 111.1(14) ?
C1 N1 H1 . 107.8(14) ?
C1 N1 Zn1 . 108.67(13) ?
C5 C6 C1 . 119.9(2) ?
C5 C6 H6 . 120.1 ?
C1 C6 H6 . 120.1 ?
C4 C5 C6 . 120.8(2) ?
C6 C5 H5 . 119.6 ?
C4 C5 H5 . 119.6 ?
C5 C4 C3 . 119.7(2) ?
C5 C4 H4 . 120.2 ?
C3 C4 H4 . 120.2 ?
C2 C3 C4 . 120.0(2) ?
C4 C3 H3 . 120.0 ?
C2 C3 H3 . 120.0 ?
C3 C2 C1 . 119.8(2) ?
C3 C2 N2 . 121.4(2) ?
C1 C2 N2 . 118.81(18) ?
C6 C1 C2 . 119.8(2) ?
C6 C1 N1 . 121.79(19) ?
C2 C1 N1 . 118.43(19) ?
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
Zn1 Cl1 7_575 2.2271(5) ?
Zn1 Cl1 . 2.2271(5) yes
Zn1 N1 . 2.0449(19) yes
Zn1 N2 . 2.0454(18) yes
N2 C2 . 1.451(3) ?
N2 H2 . 0.85(2) ?
N1 C1 . 1.453(3) ?
N1 H1 . 0.86(2) ?
C6 H6 . 0.93 ?
C5 C6 . 1.377(4) ?
C5 H5 . 0.93 ?
C4 C5 . 1.372(4) ?
C4 H4 . 0.93 ?
C3 C4 . 1.387(4) ?
C3 H3 . 0.93 ?
C2 C3 . 1.386(3) ?
C1 C2 . 1.386(3) ?
C1 C6 . 1.385(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 Cl1 6_656 0.86(2) 2.59(2) 3.3618(16) 150.7(18) yes
N2 H2 Cl1 5_566 0.85(2) 2.52(2) 3.3204(16) 157.(2) yes

_cod_database_fobs_code 2241741
