#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/25/7012573.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_7012573
loop_
_publ_author_name
'Ciurtin, Delia M.'
'Smith, Mark D.'
'zur Loye, Hans-Conrad'
_publ_section_title
;
 Structural diversity in the Cu(pyrazinecarboxylate)2/CdCl2 system: new
 one-, two- and three-dimensional mixed metal coordination polymers
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1245
_journal_paper_doi               10.1039/b212148b
_journal_year                    2003
_chemical_formula_moiety
; 
Cu(C5H3N2O2)2(CdCl2)2 
;
_chemical_formula_sum            'C10 H6 Cd2 Cl4 Cu N4 O4'
_chemical_formula_weight         676.33
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 102.0960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2485(11)
_cell_length_b                   9.0948(7)
_cell_length_c                   13.5787(10)
_cell_measurement_reflns_used    5557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.300
_cell_measurement_theta_min      2.624
_cell_volume                     1841.3(2)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.624 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8027
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.036
_exptl_absorpt_correction_T_max  0.6471
_exptl_absorpt_correction_T_min  0.4775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0195P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                1915
_reflns_number_total             2281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212148b.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7012573
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'
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
Cu Cu 0.2500 0.7500 0.5000 0.02376(11) Uani 1 2 d S . .
Cd Cd 0.053557(14) 0.08602(2) 0.635349(14) 0.02378(7) Uani 1 1 d . . .
Cl1 Cl -0.09193(5) 0.10951(8) 0.48911(5) 0.03241(16) Uani 1 1 d . . .
Cl2 Cl 0.0000 0.28423(10) 0.7500 0.0278(2) Uani 1 2 d S . .
Cl3 Cl 0.0000 -0.10871(10) 0.7500 0.0380(3) Uani 1 2 d S . .
C1 C 0.21079(18) 0.5066(3) 0.60618(19) 0.0216(5) Uani 1 1 d . . .
C2 C 0.1758(2) 0.3759(3) 0.6335(2) 0.0275(6) Uani 1 1 d . . .
H2 H 0.1901 0.3454 0.7003 0.033 Uiso 1 1 calc R . .
C3 C 0.1035(2) 0.3395(3) 0.4691(2) 0.0349(7) Uani 1 1 d . . .
H3 H 0.0666 0.2833 0.4201 0.042 Uiso 1 1 calc R . .
C4 C 0.1387(2) 0.4705(3) 0.4411(2) 0.0322(7) Uani 1 1 d . . .
H4 H 0.1253 0.5001 0.3741 0.039 Uiso 1 1 calc R . .
C5 C 0.27110(18) 0.6055(3) 0.68030(19) 0.0229(5) Uani 1 1 d . . .
N1 N 0.19165(15) 0.5541(2) 0.51026(16) 0.0231(5) Uani 1 1 d . . .
N2 N 0.12104(17) 0.2921(2) 0.56452(17) 0.0292(5) Uani 1 1 d . . .
O1 O 0.28789(13) 0.72992(18) 0.64534(13) 0.0245(4) Uani 1 1 d . . .
O2 O 0.29895(14) 0.5606(2) 0.76765(14) 0.0313(5) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O1 Cu O1 180.0 7_566 . ?
O1 Cu N1 83.57(8) 7_566 7_566 ?
O1 Cu N1 96.43(8) . 7_566 ?
O1 Cu N1 96.43(8) 7_566 . ?
O1 Cu N1 83.57(8) . . ?
N1 Cu N1 180.0 7_566 . ?
O1 Cu Cl1 86.21(6) 7_566 5_566 ?
O1 Cu Cl1 93.79(6) . 5_566 ?
N1 Cu Cl1 89.86(7) 7_566 5_566 ?
N1 Cu Cl1 90.14(7) . 5_566 ?
O1 Cu Cl1 93.79(6) 7_566 3 ?
O1 Cu Cl1 86.21(6) . 3 ?
N1 Cu Cl1 90.14(7) 7_566 3 ?
N1 Cu Cl1 89.86(7) . 3 ?
Cl1 Cu Cl1 180.0 5_566 3 ?
O2 Cd N2 82.18(8) 4_546 . ?
O2 Cd Cl3 88.93(5) 4_546 . ?
N2 Cd Cl3 166.91(6) . . ?
O2 Cd Cl1 88.73(5) 4_546 5_556 ?
N2 Cd Cl1 95.66(6) . 5_556 ?
Cl3 Cd Cl1 93.72(2) . 5_556 ?
O2 Cd Cl2 96.58(4) 4_546 . ?
N2 Cd Cl2 85.13(6) . . ?
Cl3 Cd Cl2 86.38(2) . . ?
Cl1 Cd Cl2 174.686(18) 5_556 . ?
O2 Cd Cl1 166.02(5) 4_546 . ?
N2 Cd Cl1 89.92(6) . . ?
Cl3 Cd Cl1 100.626(19) . . ?
Cl1 Cd Cl1 80.55(2) 5_556 . ?
Cl2 Cd Cl1 94.204(16) . . ?
Cd Cl1 Cd 99.45(2) 5_556 . ?
Cd Cl1 Cu 131.98(3) 5_556 3_445 ?
Cd Cl1 Cu 126.79(3) . 3_445 ?
Cd Cl2 Cd 93.12(3) . 2_556 ?
Cd Cl3 Cd 94.13(3) 2_556 . ?
N1 C1 C2 121.1(2) . . ?
N1 C1 C5 115.6(2) . . ?
C2 C1 C5 123.2(2) . . ?
N2 C2 C1 121.0(2) . . ?
N2 C3 C4 122.0(3) . . ?
N1 C4 C3 120.3(3) . . ?
O2 C5 O1 126.3(2) . . ?
O2 C5 C1 118.7(2) . . ?
O1 C5 C1 115.0(2) . . ?
C4 N1 C1 118.2(2) . . ?
C4 N1 Cu 131.72(18) . . ?
C1 N1 Cu 110.03(17) . . ?
C3 N2 C2 117.3(2) . . ?
C3 N2 Cd 128.01(19) . . ?
C2 N2 Cd 114.32(17) . . ?
C5 O1 Cu 114.92(16) . . ?
C5 O2 Cd 126.44(18) . 4_556 ?
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
Cu O1 1.9453(17) 7_566 ?
Cu O1 1.9453(17) . ?
Cu N1 2.009(2) 7_566 ?
Cu N1 2.009(2) . ?
Cu Cl1 2.7593(7) 5_566 ?
Cu Cl1 2.7593(7) 3 ?
Cd O2 2.368(2) 4_546 ?
Cd N2 2.432(2) . ?
Cd Cl3 2.6000(6) . ?
Cd Cl1 2.6029(7) 5_556 ?
Cd Cl2 2.6217(6) . ?
Cd Cl1 2.6579(8) . ?
Cl1 Cd 2.6029(7) 5_556 ?
Cl1 Cu 2.7593(7) 3_445 ?
Cl2 Cd 2.6217(6) 2_556 ?
Cl3 Cd 2.6000(6) 2_556 ?
C1 N1 1.345(3) . ?
C1 C2 1.385(3) . ?
C1 C5 1.510(4) . ?
C2 N2 1.352(3) . ?
C3 N2 1.338(4) . ?
C3 C4 1.392(4) . ?
C4 N1 1.340(3) . ?
C5 O2 1.242(3) . ?
C5 O1 1.274(3) . ?
O2 Cd 2.368(2) 4_556 ?
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
O2 Cd Cl1 Cd 40.4(2) 4_546 . . 5_556 ?
N2 Cd Cl1 Cd 95.75(6) . . . 5_556 ?
Cl3 Cd Cl1 Cd -92.05(3) . . . 5_556 ?
Cl1 Cd Cl1 Cd 0.0 5_556 . . 5_556 ?
Cl2 Cd Cl1 Cd -179.14(2) . . . 5_556 ?
O2 Cd Cl1 Cu -153.36(19) 4_546 . . 3_445 ?
N2 Cd Cl1 Cu -98.03(6) . . . 3_445 ?
Cl3 Cd Cl1 Cu 74.18(4) . . . 3_445 ?
Cl1 Cd Cl1 Cu 166.22(5) 5_556 . . 3_445 ?
Cl2 Cd Cl1 Cu -12.92(4) . . . 3_445 ?
O2 Cd Cl2 Cd -88.50(5) 4_546 . . 2_556 ?
N2 Cd Cl2 Cd -170.03(6) . . . 2_556 ?
Cl3 Cd Cl2 Cd 0.0 . . . 2_556 ?
Cl1 Cd Cl2 Cd 91.2(2) 5_556 . . 2_556 ?
Cl1 Cd Cl2 Cd 100.406(19) . . . 2_556 ?
O2 Cd Cl3 Cd 96.66(4) 4_546 . . 2_556 ?
N2 Cd Cl3 Cd 49.6(3) . . . 2_556 ?
Cl1 Cd Cl3 Cd -174.676(19) 5_556 . . 2_556 ?
Cl2 Cd Cl3 Cd 0.0 . . . 2_556 ?
Cl1 Cd Cl3 Cd -93.603(16) . . . 2_556 ?
N1 C1 C2 N2 -0.2(4) . . . . ?
C5 C1 C2 N2 179.1(3) . . . . ?
N2 C3 C4 N1 -0.3(5) . . . . ?
N1 C1 C5 O2 -172.4(2) . . . . ?
C2 C1 C5 O2 8.3(4) . . . . ?
N1 C1 C5 O1 7.9(3) . . . . ?
C2 C1 C5 O1 -171.3(3) . . . . ?
C3 C4 N1 C1 1.2(4) . . . . ?
C3 C4 N1 Cu -177.3(2) . . . . ?
C2 C1 N1 C4 -0.9(4) . . . . ?
C5 C1 N1 C4 179.8(2) . . . . ?
C2 C1 N1 Cu 177.8(2) . . . . ?
C5 C1 N1 Cu -1.5(3) . . . . ?
O1 Cu N1 C4 -4.4(3) 7_566 . . . ?
O1 Cu N1 C4 175.6(3) . . . . ?
N1 Cu N1 C4 122(100) 7_566 . . . ?
Cl1 Cu N1 C4 81.8(3) 5_566 . . . ?
Cl1 Cu N1 C4 -98.2(3) 3 . . . ?
O1 Cu N1 C1 177.04(18) 7_566 . . . ?
O1 Cu N1 C1 -2.96(18) . . . . ?
N1 Cu N1 C1 -57(100) 7_566 . . . ?
Cl1 Cu N1 C1 -96.76(17) 5_566 . . . ?
Cl1 Cu N1 C1 83.24(17) 3 . . . ?
C4 C3 N2 C2 -0.8(4) . . . . ?
C4 C3 N2 Cd 171.6(2) . . . . ?
C1 C2 N2 C3 1.0(4) . . . . ?
C1 C2 N2 Cd -172.4(2) . . . . ?
O2 Cd N2 C3 143.6(3) 4_546 . . . ?
Cl3 Cd N2 C3 -168.8(2) . . . . ?
Cl1 Cd N2 C3 55.6(3) 5_556 . . . ?
Cl2 Cd N2 C3 -119.1(3) . . . . ?
Cl1 Cd N2 C3 -24.9(3) . . . . ?
O2 Cd N2 C2 -43.85(19) 4_546 . . . ?
Cl3 Cd N2 C2 3.8(4) . . . . ?
Cl1 Cd N2 C2 -131.78(19) 5_556 . . . ?
Cl2 Cd N2 C2 53.50(19) . . . . ?
Cl1 Cd N2 C2 147.72(19) . . . . ?
O2 C5 O1 Cu 170.0(2) . . . . ?
C1 C5 O1 Cu -10.4(3) . . . . ?
O1 Cu O1 C5 -18(100) 7_566 . . . ?
N1 Cu O1 C5 -172.26(19) 7_566 . . . ?
N1 Cu O1 C5 7.74(19) . . . . ?
Cl1 Cu O1 C5 97.46(18) 5_566 . . . ?
Cl1 Cu O1 C5 -82.54(18) 3 . . . ?
O1 C5 O2 Cd -43.1(4) . . . 4_556 ?
C1 C5 O2 Cd 137.3(2) . . . 4_556 ?
