#------------------------------------------------------------------------------
#$Date: 2019-11-24 23:58:08 +0100 (dom 24 de nov de 2019) $
#$Revision: 239821 $
#$URL: svn://www.crystallography.net/cod/cif/4/35/02/4350272.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_4350272
loop_
_publ_author_name
'Bhosekar, Gaurav'
'Jess, Inke'
'Näther, Christian'
_publ_section_title
;
 On the preparation of coordination polymers by controlled thermal
 decomposition: synthesis, crystal structures, and thermal properties of
 zinc halide pyrazine coordination compounds.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6508
_journal_page_last               6515
_journal_paper_doi               10.1021/ic060298f
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C4 H4 Cl N2 Zn0.5'
_chemical_formula_weight         296.46
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1630(11)
_cell_length_b                   10.6042(15)
_cell_length_c                   10.1858(10)
_cell_measurement_temperature    200(2)
_cell_volume                     1097.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2840
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    2.693
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0068(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0462P)²+0.7536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                570
_reflns_number_total             665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060298fsi20060221_012628.cif
_cod_data_source_block           Compound_I
_cod_original_formula_sum        'C4 H4 Cl N2 Zn0.50'
_cod_database_code               4350272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, y+1/2, z-1/2'
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
Zn1 Zn 0.0000 0.2500 0.2500 0.00937(19) Uani 1 4 d S
Cl1 Cl 0.0000 0.47768(5) 0.2500 0.0175(2) Uani 1 2 d S
N1 N 0.15365(15) 0.24884(12) 0.09712(15) 0.0129(3) Uani 1 1 d .
C1 C 0.25639(11) 0.32718(12) 0.10274(11) 0.0161(4) Uani 1 1 d .
H1 H 0.2640 0.3834 0.1749 0.019 Uiso 1 1 calc R
C2 C 0.35195(11) 0.32845(12) 0.00601(11) 0.0168(4) Uani 1 1 d R
H2 H 0.4234 0.3858 0.0132 0.020 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
Zn1 0.0070(2) 0.0142(3) 0.0069(2) 0.000 0.000 0.000
Cl1 0.0188(3) 0.0158(4) 0.0180(4) 0.000 0.0048(2) 0.000
N1 0.0106(6) 0.0169(7) 0.0110(7) -0.0031(5) 0.0026(5) -0.0023(5)
C1 0.0159(7) 0.0190(7) 0.0135(7) -0.0063(7) 0.0031(6) -0.0050(7)
C2 0.0138(7) 0.0201(7) 0.0164(7) -0.0064(8) 0.0029(6) -0.0058(7)
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Zn1 N1 179.36(6) 8_455 6_455
N1 Zn1 N1 90.16(8) 8_455 3
N1 Zn1 N1 89.84(8) 6_455 3
N1 Zn1 N1 89.84(8) 8_455 .
N1 Zn1 N1 90.16(8) 6_455 .
N1 Zn1 N1 179.36(6) 3 .
N1 Zn1 Cl1 89.68(3) 8_455 .
N1 Zn1 Cl1 89.68(3) 6_455 .
N1 Zn1 Cl1 90.32(3) 3 .
N1 Zn1 Cl1 90.32(3) . .
N1 Zn1 Cl1 90.32(3) 8_455 6_455
N1 Zn1 Cl1 90.32(3) 6_455 6_455
N1 Zn1 Cl1 89.68(3) 3 6_455
N1 Zn1 Cl1 89.68(3) . 6_455
Cl1 Zn1 Cl1 180.0 . 6_455
C2 N1 C1 116.71(12) 13 .
C2 N1 Zn1 121.97(10) 13 .
C1 N1 Zn1 121.32(10) . .
N1 C1 C2 121.62(8) . .
N1 C2 C1 121.67(8) 13 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.2053(15) 8_455
Zn1 N1 2.2053(15) 6_455
Zn1 N1 2.2053(15) 3
Zn1 N1 2.2053(15) .
Zn1 Cl1 2.4143(7) .
Zn1 Cl1 2.4143(7) 6_455
N1 C2 1.3336(18) 13
N1 C1 1.3356(17) .
C1 C2 1.3835 .
C2 N1 1.3336(18) 13
