#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/25/4322573.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_4322573
loop_
_publ_author_name
'Antonia Neels'
'Helen Stoeckli-Evans'
_publ_section_title
;
 Trinuclear Zinc(II) Complexes and Polymeric Cadmium(II) Complexes with
 the Ligand 2,5-Bis(2-pyridyl)pyrazine: Synthesis, Spectral Analysis, and
 Single-Crystal and Powder X-ray Analyses
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6164
_journal_page_last               6170
_journal_paper_doi               10.1021/ic990843v
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C42 H32.5 Cl6 N12 O1.25 Zn3'
_chemical_formula_weight         1134.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_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            16
_cell_length_a                   26.3115(12)
_cell_length_b                   26.3115(12)
_cell_length_c                   26.3115(12)
_cell_measurement_reflns_used    1085
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     18215.3(14)
_computing_cell_refinement       'CELL, Stoe & Cie Company, Germany'
_computing_data_collection       'EXPOSE, Stoe & Cie Company, Germany'
_computing_data_reduction        'XRED, Stoe & Cie Company, Germany'
_computing_molecular_graphics    'PLATON97 (Spek, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.489
_diffrn_measured_fraction_theta_max 0.489
_diffrn_measurement_device_type  'IPDS, Stoe & Cie Company, Germany'
_diffrn_measurement_method       'Phi oscillation scans'
_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  0.1715
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31955
_diffrn_reflns_theta_full        24.10
_diffrn_reflns_theta_max         24.10
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             9128
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.780
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0385
_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)+(0.0388P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                692
_reflns_number_total             1210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990843v_3.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C42 H32.5 Cl6 N12 Zn3 O1.25'
_cod_database_code               4322573
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, z, x'
'z, x, y'
'x+1/2, y, -z+1/2'
'y+1/2, z, -x+1/2'
'z+1/2, x, -y+1/2'
'y+1/2, -z+1/2, -x'
'z+1/2, -x+1/2, -y'
'-z, x+1/2, -y+1/2'
'-x, y+1/2, -z+1/2'
'-y, z+1/2, -x+1/2'
'x+1/2, -y+1/2, -z'
'y+1/4, x+1/4, z+1/4'
'z+1/4, y+1/4, x+1/4'
'x+1/4, z+1/4, y+1/4'
'y+1/4, x+3/4, -z+3/4'
'z+1/4, y+3/4, -x+3/4'
'x+1/4, z+3/4, -y+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-x+3/4, z+3/4, -y+1/4'
'x+3/4, -z+1/4, -y+3/4'
'y+3/4, -x+1/4, -z+3/4'
'z+3/4, -y+1/4, -x+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'y+1/2, z+1/2, x+1/2'
'z+1/2, x+1/2, y+1/2'
'x+1, y+1/2, -z+1'
'y+1, z+1/2, -x+1'
'z+1, x+1/2, -y+1'
'y+1, -z+1, -x+1/2'
'z+1, -x+1, -y+1/2'
'-z+1/2, x+1, -y+1'
'-x+1/2, y+1, -z+1'
'-y+1/2, z+1, -x+1'
'x+1, -y+1, -z+1/2'
'y+3/4, x+3/4, z+3/4'
'z+3/4, y+3/4, x+3/4'
'x+3/4, z+3/4, y+3/4'
'y+3/4, x+5/4, -z+5/4'
'z+3/4, y+5/4, -x+5/4'
'x+3/4, z+5/4, -y+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-x+5/4, z+5/4, -y+3/4'
'x+5/4, -z+3/4, -y+5/4'
'y+5/4, -x+3/4, -z+5/4'
'z+5/4, -y+3/4, -x+5/4'
'-y+5/4, x+5/4, -z+3/4'
'-x, -y, -z'
'-y, -z, -x'
'-z, -x, -y'
'-x-1/2, -y, z-1/2'
'-y-1/2, -z, x-1/2'
'-z-1/2, -x, y-1/2'
'-y-1/2, z-1/2, x'
'-z-1/2, x-1/2, y'
'z, -x-1/2, y-1/2'
'x, -y-1/2, z-1/2'
'y, -z-1/2, x-1/2'
'-x-1/2, y-1/2, z'
'-y-1/4, -x-1/4, -z-1/4'
'-z-1/4, -y-1/4, -x-1/4'
'-x-1/4, -z-1/4, -y-1/4'
'-y-1/4, -x-3/4, z-3/4'
'-z-1/4, -y-3/4, x-3/4'
'-x-1/4, -z-3/4, y-3/4'
'z-3/4, -y-3/4, x-1/4'
'x-3/4, -z-3/4, y-1/4'
'-x-3/4, z-1/4, y-3/4'
'-y-3/4, x-1/4, z-3/4'
'-z-3/4, y-1/4, x-3/4'
'y-3/4, -x-3/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-x, -y+1/2, z'
'-y, -z+1/2, x'
'-z, -x+1/2, y'
'-y, z, x+1/2'
'-z, x, y+1/2'
'z+1/2, -x, y'
'x+1/2, -y, z'
'y+1/2, -z, x'
'-x, y, z+1/2'
'-y+1/4, -x+1/4, -z+1/4'
'-z+1/4, -y+1/4, -x+1/4'
'-x+1/4, -z+1/4, -y+1/4'
'-y+1/4, -x-1/4, z-1/4'
'-z+1/4, -y-1/4, x-1/4'
'-x+1/4, -z-1/4, y-1/4'
'z-1/4, -y-1/4, x+1/4'
'x-1/4, -z-1/4, y+1/4'
'-x-1/4, z+1/4, y-1/4'
'-y-1/4, x+1/4, z-1/4'
'-z-1/4, y+1/4, x-1/4'
'y-1/4, -x-1/4, z+1/4'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.76033(2) 0.48967(2) 0.1250 0.0360(3) Uani 1 d S . .
N1 N 0.82971(15) 0.46300(16) 0.17526(16) 0.0362(11) Uani 1 d . . .
N2 N 0.82639(15) 0.52985(15) 0.09806(16) 0.0341(11) Uani 1 d . . .
C1 C 0.87418(19) 0.48173(19) 0.15946(19) 0.0329(12) Uani 1 d . . .
C2 C 0.9196(2) 0.4620(2) 0.1783(2) 0.0415(14) Uani 1 d . . .
H2 H 0.9502 0.4750 0.1664 0.050 Uiso 1 calc R . .
C3 C 0.87165(19) 0.52341(18) 0.1210(2) 0.0326(12) Uani 1 d . . .
C4 C 0.9130(2) 0.5535(2) 0.1103(2) 0.0482(16) Uani 1 d . . .
H4 H 0.9439 0.5484 0.1269 0.058 Uiso 1 calc R . .
C5 C 0.9078(2) 0.5916(2) 0.0743(2) 0.0540(18) Uani 1 d . . .
H5 H 0.9350 0.6129 0.0665 0.065 Uiso 1 calc R . .
C6 C 0.8620(2) 0.5975(2) 0.0504(2) 0.0474(15) Uani 1 d . . .
H6 H 0.8578 0.6225 0.0257 0.057 Uiso 1 calc R . .
C7 C 0.8225(2) 0.5663(2) 0.0630(2) 0.0401(13) Uani 1 d . . .
H7 H 0.7916 0.5707 0.0465 0.048 Uiso 1 calc R . .
Cl1 Cl 0.70405(5) 0.51350(6) 0.06031(5) 0.0475(4) Uani 1 d . . .
O1 O 1.0000 0.5000 0.0000 0.042(9) Uiso 0.25 d SP . .
O2 O 1.0232(7) 0.5232(7) -0.0232(7) 0.071(9) Uiso 0.25 d SP A 1
O3 O 1.0502(6) 0.5502(6) -0.0502(6) 0.059(8) Uiso 0.25 d SP B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 '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'
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 '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'
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
N2 Zn1 N2 154.2(2) . 85_665 ?
N2 Zn1 Cl1 98.33(12) . 85_665 ?
N2 Zn1 Cl1 98.03(11) 85_665 85_665 ?
N2 Zn1 Cl1 98.03(11) . . ?
N2 Zn1 Cl1 98.33(12) 85_665 . ?
Cl1 Zn1 Cl1 100.93(8) 85_665 . ?
N2 Zn1 N1 72.92(15) . . ?
N2 Zn1 N1 87.44(15) 85_665 . ?
Cl1 Zn1 N1 89.31(11) 85_665 . ?
Cl1 Zn1 N1 167.35(11) . . ?
N2 Zn1 N1 87.44(15) . 85_665 ?
N2 Zn1 N1 72.92(15) 85_665 85_665 ?
Cl1 Zn1 N1 167.35(11) 85_665 85_665 ?
Cl1 Zn1 N1 89.31(11) . 85_665 ?
N1 Zn1 N1 81.6(2) . 85_665 ?
C2 N1 C1 117.9(4) 93_755 . ?
C2 N1 Zn1 128.5(3) 93_755 . ?
C1 N1 Zn1 113.2(3) . . ?
C7 N2 C3 117.9(4) . . ?
C7 N2 Zn1 121.3(3) . . ?
C3 N2 Zn1 120.3(3) . . ?
N1 C1 C2 120.2(5) . . ?
N1 C1 C3 116.3(4) . . ?
C2 C1 C3 123.6(5) . . ?
N1 C2 C1 121.8(5) 93_755 . ?
N2 C3 C4 122.4(5) . . ?
N2 C3 C1 115.8(4) . . ?
C4 C3 C1 121.7(5) . . ?
C3 C4 C5 118.5(6) . . ?
C6 C5 C4 118.9(6) . . ?
C7 C6 C5 119.3(5) . . ?
N2 C7 C6 122.9(5) . . ?
O2 O1 O2 180.000(18) 49_765 . ?
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
Zn1 N2 2.154(4) . ?
Zn1 N2 2.154(4) 85_665 ?
Zn1 Cl1 2.3418(14) 85_665 ?
Zn1 Cl1 2.3418(14) . ?
Zn1 N1 2.361(4) . ?
Zn1 N1 2.361(4) 85_665 ?
N1 C2 1.330(6) 93_755 ?
N1 C1 1.336(6) . ?
N2 C7 1.334(6) . ?
N2 C3 1.346(6) . ?
C1 C2 1.394(7) . ?
C1 C3 1.493(7) . ?
C2 N1 1.330(6) 93_755 ?
C3 C4 1.376(7) . ?
C4 C5 1.388(8) . ?
C5 C6 1.367(8) . ?
C6 C7 1.366(7) . ?
O1 O2 1.06(3) 49_765 ?
O1 O2 1.06(3) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Zn1 N1 C2 -177.2(5) . . . 93_755 ?
N2 Zn1 N1 C2 -14.2(4) 85_665 . . 93_755 ?
Cl1 Zn1 N1 C2 83.8(4) 85_665 . . 93_755 ?
Cl1 Zn1 N1 C2 -131.8(5) . . . 93_755 ?
N1 Zn1 N1 C2 -87.3(4) 85_665 . . 93_755 ?
N2 Zn1 N1 C1 -5.7(3) . . . . ?
N2 Zn1 N1 C1 157.3(4) 85_665 . . . ?
Cl1 Zn1 N1 C1 -104.6(3) 85_665 . . . ?
Cl1 Zn1 N1 C1 39.7(7) . . . . ?
N1 Zn1 N1 C1 84.2(3) 85_665 . . . ?
N2 Zn1 N2 C7 144.5(4) 85_665 . . . ?
Cl1 Zn1 N2 C7 -86.7(4) 85_665 . . . ?
Cl1 Zn1 N2 C7 15.6(4) . . . . ?
N1 Zn1 N2 C7 -173.4(4) . . . . ?
N1 Zn1 N2 C7 104.6(4) 85_665 . . . ?
N2 Zn1 N2 C3 -44.4(4) 85_665 . . . ?
Cl1 Zn1 N2 C3 84.4(4) 85_665 . . . ?
Cl1 Zn1 N2 C3 -173.2(4) . . . . ?
N1 Zn1 N2 C3 -2.3(4) . . . . ?
N1 Zn1 N2 C3 -84.3(4) 85_665 . . . ?
C2 N1 C1 C2 5.3(6) 93_755 . . . ?
Zn1 N1 C1 C2 -167.3(4) . . . . ?
C2 N1 C1 C3 -175.4(5) 93_755 . . . ?
Zn1 N1 C1 C3 12.1(6) . . . . ?
N1 C1 C2 N1 -1.5(7) . . . 93_755 ?
C3 C1 C2 N1 179.2(5) . . . 93_755 ?
C7 N2 C3 C4 1.3(8) . . . . ?
Zn1 N2 C3 C4 -170.1(4) . . . . ?
C7 N2 C3 C1 -179.3(4) . . . . ?
Zn1 N2 C3 C1 9.3(6) . . . . ?
N1 C1 C3 N2 -14.4(7) . . . . ?
C2 C1 C3 N2 164.9(5) . . . . ?
N1 C1 C3 C4 165.0(5) . . . . ?
C2 C1 C3 C4 -15.7(8) . . . . ?
N2 C3 C4 C5 -0.4(9) . . . . ?
C1 C3 C4 C5 -179.8(5) . . . . ?
C3 C4 C5 C6 -0.7(9) . . . . ?
C4 C5 C6 C7 1.0(9) . . . . ?
C3 N2 C7 C6 -1.1(8) . . . . ?
Zn1 N2 C7 C6 170.3(4) . . . . ?
C5 C6 C7 N2 -0.1(9) . . . . ?
