#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/25/7012570.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_7012570
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_sum            'C10 H12 Cd Cl2 Cu N4 O7'
_chemical_formula_weight         547.08
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.462(2)
_cell_angle_beta                 88.051(2)
_cell_angle_gamma                84.854(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2898(7)
_cell_length_b                   11.0148(10)
_cell_length_c                   11.3154(11)
_cell_measurement_reflns_used    5007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.378
_cell_measurement_theta_min      2.806
_cell_volume                     841.73(14)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7776
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.886
_exptl_absorpt_correction_T_max  0.8310
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3441
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0290
_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)+(0.0219P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                2875
_reflns_number_total             3441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212148b.txt
_cod_data_source_block           cmpd1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.39983(6) 0.31792(4) 0.45829(4) 0.03135(12) Uani 1 1 d . . .
Cd Cd -0.07416(3) 0.84747(2) -0.03339(2) 0.02848(8) Uani 1 1 d . . .
Cl1 Cl -0.15744(12) 0.96444(8) 0.12328(8) 0.0337(2) Uani 1 1 d . . .
Cl2 Cl -0.32455(13) 0.69301(9) 0.03051(9) 0.0441(2) Uani 1 1 d . . .
C1 C 0.2171(5) 0.5609(3) 0.3334(3) 0.0285(7) Uani 1 1 d . . .
C2 C 0.1259(5) 0.6659(3) 0.2421(3) 0.0301(8) Uani 1 1 d . . .
H2 H 0.0569 0.7283 0.2660 0.036 Uiso 1 1 calc R . .
C3 C 0.2322(5) 0.5879(3) 0.0908(3) 0.0355(8) Uani 1 1 d . . .
H3 H 0.2429 0.5960 0.0062 0.043 Uiso 1 1 calc R . .
C4 C 0.3197(5) 0.4794(3) 0.1829(3) 0.0356(8) Uani 1 1 d . . .
H4 H 0.3846 0.4150 0.1595 0.043 Uiso 1 1 calc R . .
C5 C 0.2214(5) 0.5407(3) 0.4732(3) 0.0307(8) Uani 1 1 d . . .
C6 C 0.6414(4) 0.1039(3) 0.5846(3) 0.0272(7) Uani 1 1 d . . .
C7 C 0.7418(5) 0.0079(3) 0.6785(3) 0.0325(8) Uani 1 1 d . . .
H7 H 0.8211 -0.0525 0.6581 0.039 Uiso 1 1 calc R . .
C8 C 0.6103(4) 0.0859(3) 0.8255(3) 0.0307(8) Uani 1 1 d . . .
H8 H 0.5973 0.0819 0.9089 0.037 Uiso 1 1 calc R . .
C9 C 0.5070(4) 0.1817(3) 0.7316(3) 0.0294(8) Uani 1 1 d . . .
H9 H 0.4243 0.2402 0.7522 0.035 Uiso 1 1 calc R . .
C10 C 0.6534(5) 0.1249(3) 0.4448(3) 0.0312(8) Uani 1 1 d . . .
N1 N 0.3117(4) 0.4664(3) 0.3036(2) 0.0298(6) Uani 1 1 d . . .
N2 N 0.1339(4) 0.6807(3) 0.1191(2) 0.0311(7) Uani 1 1 d . . .
N3 N 0.5254(4) 0.1905(3) 0.6117(2) 0.0269(6) Uani 1 1 d . . .
N4 N 0.7273(4) -0.0003(3) 0.8006(2) 0.0308(7) Uani 1 1 d . . .
O1 O 0.3002(3) 0.4340(2) 0.5446(2) 0.0367(6) Uani 1 1 d . . .
O2 O 0.1516(4) 0.6283(2) 0.5071(2) 0.0423(6) Uani 1 1 d . . .
O3 O 0.5484(3) 0.2196(2) 0.3736(2) 0.0379(6) Uani 1 1 d . . .
O4 O 0.7599(4) 0.0534(2) 0.4093(2) 0.0439(7) Uani 1 1 d . . .
O5 O 0.1533(4) 0.2106(3) 0.4789(3) 0.0481(7) Uani 1 1 d D . .
H5A H 0.058(4) 0.249(4) 0.496(4) 0.053(13) Uiso 1 1 d D . .
H5B H 0.149(6) 0.135(2) 0.529(3) 0.059(14) Uiso 1 1 d D . .
O6 O 0.0703(4) 0.7853(3) -0.1845(3) 0.0441(7) Uani 1 1 d D . .
H6A H 0.139(6) 0.840(4) -0.227(4) 0.082(18) Uiso 1 1 d D . .
H6B H 0.065(6) 0.717(3) -0.198(4) 0.054(13) Uiso 1 1 d D . .
O7 O 0.1187(5) 0.5630(3) 0.7725(3) 0.0548(8) Uani 1 1 d D . .
H7A H 0.148(6) 0.573(4) 0.698(2) 0.058(15) Uiso 1 1 d D . .
H7B H 0.204(5) 0.508(4) 0.813(4) 0.10(2) Uiso 1 1 d 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
O3 Cu O1 167.44(11) . . ?
O3 Cu N3 83.12(10) . . ?
O1 Cu N3 93.97(10) . . ?
O3 Cu N1 97.35(10) . . ?
O1 Cu N1 83.25(10) . . ?
N3 Cu N1 169.27(11) . . ?
O3 Cu O5 95.92(11) . . ?
O1 Cu O5 96.52(11) . . ?
N3 Cu O5 95.60(11) . . ?
N1 Cu O5 95.02(11) . . ?
O6 Cd N4 87.65(10) . 1_464 ?
O6 Cd N2 86.57(10) . . ?
N4 Cd N2 173.82(9) 1_464 . ?
O6 Cd Cl2 100.37(9) . . ?
N4 Cd Cl2 89.27(7) 1_464 . ?
N2 Cd Cl2 89.64(7) . . ?
O6 Cd Cl1 162.40(8) . . ?
N4 Cd Cl1 93.65(7) 1_464 . ?
N2 Cd Cl1 92.52(7) . . ?
Cl2 Cd Cl1 97.20(3) . . ?
O6 Cd Cl1 80.37(8) . 2_575 ?
N4 Cd Cl1 82.80(7) 1_464 2_575 ?
N2 Cd Cl1 98.36(7) . 2_575 ?
Cl2 Cd Cl1 172.00(3) . 2_575 ?
Cl1 Cd Cl1 82.38(3) . 2_575 ?
Cd Cl1 Cd 97.62(3) . 2_575 ?
N1 C1 C2 121.1(3) . . ?
N1 C1 C5 114.4(3) . . ?
C2 C1 C5 124.5(3) . . ?
N2 C2 C1 121.5(3) . . ?
N2 C3 C4 122.3(3) . . ?
N1 C4 C3 120.5(3) . . ?
O2 C5 O1 125.6(3) . . ?
O2 C5 C1 118.6(3) . . ?
O1 C5 C1 115.7(3) . . ?
N3 C6 C7 120.7(3) . . ?
N3 C6 C10 114.3(3) . . ?
C7 C6 C10 124.9(3) . . ?
N4 C7 C6 120.8(3) . . ?
N4 C8 C9 121.9(3) . . ?
N3 C9 C8 120.1(3) . . ?
O4 C10 O3 125.5(3) . . ?
O4 C10 C6 119.6(3) . . ?
O3 C10 C6 114.9(3) . . ?
C4 N1 C1 118.0(3) . . ?
C4 N1 Cu 130.5(2) . . ?
C1 N1 Cu 111.3(2) . . ?
C3 N2 C2 116.6(3) . . ?
C3 N2 Cd 122.6(2) . . ?
C2 N2 Cd 119.7(2) . . ?
C9 N3 C6 119.0(3) . . ?
C9 N3 Cu 129.0(2) . . ?
C6 N3 Cu 112.0(2) . . ?
C8 N4 C7 117.5(3) . . ?
C8 N4 Cd 120.1(2) . 1_646 ?
C7 N4 Cd 122.2(2) . 1_646 ?
C5 O1 Cu 114.8(2) . . ?
C10 O3 Cu 115.7(2) . . ?
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 O3 1.935(2) . ?
Cu O1 1.954(2) . ?
Cu N3 1.977(3) . ?
Cu N1 1.984(3) . ?
Cu O5 2.198(3) . ?
Cd O6 2.260(3) . ?
Cd N4 2.424(3) 1_464 ?
Cd N2 2.450(3) . ?
Cd Cl2 2.5126(10) . ?
Cd Cl1 2.5758(9) . ?
Cd Cl1 2.6722(9) 2_575 ?
Cl1 Cd 2.6722(9) 2_575 ?
C1 N1 1.336(4) . ?
C1 C2 1.370(4) . ?
C1 C5 1.516(4) . ?
C2 N2 1.340(4) . ?
C3 N2 1.324(4) . ?
C3 C4 1.384(4) . ?
C4 N1 1.320(4) . ?
C5 O2 1.228(4) . ?
C5 O1 1.256(4) . ?
C6 N3 1.331(4) . ?
C6 C7 1.368(4) . ?
C6 C10 1.514(4) . ?
C7 N4 1.352(4) . ?
C8 N4 1.321(4) . ?
C8 C9 1.378(4) . ?
C9 N3 1.327(4) . ?
C10 O4 1.219(4) . ?
C10 O3 1.267(4) . ?
N4 Cd 2.424(3) 1_646 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O2 0.829(18) 2.02(2) 2.827(4) 164(4) .
O5 H5A O2 0.833(18) 1.94(2) 2.755(4) 165(4) 2_566
O7 H7B Cl2 0.841(19) 2.39(3) 3.166(3) 154(5) 2_566
O5 H5B O4 0.824(18) 1.99(3) 2.735(4) 151(4) 2_656
O6 H6A O4 0.824(19) 2.10(3) 2.832(4) 147(4) 2_665
O6 H6A Cl1 0.824(19) 2.82(5) 3.198(3) 110(4) 2_575
O6 H6B O7 0.826(19) 1.85(2) 2.658(4) 165(4) 1_554
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
O6 Cd Cl1 Cd 11.5(3) . . . 2_575 ?
N4 Cd Cl1 Cd -82.22(7) 1_464 . . 2_575 ?
N2 Cd Cl1 Cd 98.10(7) . . . 2_575 ?
Cl2 Cd Cl1 Cd -171.94(3) . . . 2_575 ?
Cl1 Cd Cl1 Cd 0.0 2_575 . . 2_575 ?
N1 C1 C2 N2 -2.7(5) . . . . ?
C5 C1 C2 N2 177.2(3) . . . . ?
N2 C3 C4 N1 -1.8(6) . . . . ?
N1 C1 C5 O2 173.8(3) . . . . ?
C2 C1 C5 O2 -6.2(5) . . . . ?
N1 C1 C5 O1 -5.3(4) . . . . ?
C2 C1 C5 O1 174.8(3) . . . . ?
N3 C6 C7 N4 -0.8(5) . . . . ?
C10 C6 C7 N4 177.4(3) . . . . ?
N4 C8 C9 N3 -1.1(5) . . . . ?
N3 C6 C10 O4 177.7(3) . . . . ?
C7 C6 C10 O4 -0.5(5) . . . . ?
N3 C6 C10 O3 -1.7(4) . . . . ?
C7 C6 C10 O3 -180.0(3) . . . . ?
C3 C4 N1 C1 0.0(5) . . . . ?
C3 C4 N1 Cu 173.5(3) . . . . ?
C2 C1 N1 C4 2.2(5) . . . . ?
C5 C1 N1 C4 -177.7(3) . . . . ?
C2 C1 N1 Cu -172.6(3) . . . . ?
C5 C1 N1 Cu 7.5(4) . . . . ?
O3 Cu N1 C4 12.7(3) . . . . ?
O1 Cu N1 C4 -179.9(3) . . . . ?
N3 Cu N1 C4 104.5(6) . . . . ?
O5 Cu N1 C4 -83.9(3) . . . . ?
O3 Cu N1 C1 -173.4(2) . . . . ?
O1 Cu N1 C1 -6.0(2) . . . . ?
N3 Cu N1 C1 -81.6(6) . . . . ?
O5 Cu N1 C1 90.0(2) . . . . ?
C4 C3 N2 C2 1.4(5) . . . . ?
C4 C3 N2 Cd -166.5(3) . . . . ?
C1 C2 N2 C3 0.8(5) . . . . ?
C1 C2 N2 Cd 169.1(2) . . . . ?
O6 Cd N2 C3 -14.7(3) . . . . ?
N4 Cd N2 C3 5.9(10) 1_464 . . . ?
Cl2 Cd N2 C3 85.7(3) . . . . ?
Cl1 Cd N2 C3 -177.1(3) . . . . ?
Cl1 Cd N2 C3 -94.5(3) 2_575 . . . ?
O6 Cd N2 C2 177.7(3) . . . . ?
N4 Cd N2 C2 -161.6(8) 1_464 . . . ?
Cl2 Cd N2 C2 -81.9(2) . . . . ?
Cl1 Cd N2 C2 15.3(2) . . . . ?
Cl1 Cd N2 C2 98.0(2) 2_575 . . . ?
C8 C9 N3 C6 1.6(5) . . . . ?
C8 C9 N3 Cu -179.0(2) . . . . ?
C7 C6 N3 C9 -0.7(5) . . . . ?
C10 C6 N3 C9 -179.0(3) . . . . ?
C7 C6 N3 Cu 179.8(3) . . . . ?
C10 C6 N3 Cu 1.4(4) . . . . ?
O3 Cu N3 C9 179.8(3) . . . . ?
O1 Cu N3 C9 12.1(3) . . . . ?
N1 Cu N3 C9 86.6(7) . . . . ?
O5 Cu N3 C9 -84.9(3) . . . . ?
O3 Cu N3 C6 -0.7(2) . . . . ?
O1 Cu N3 C6 -168.5(2) . . . . ?
N1 Cu N3 C6 -93.9(6) . . . . ?
O5 Cu N3 C6 94.6(2) . . . . ?
C9 C8 N4 C7 -0.4(5) . . . . ?
C9 C8 N4 Cd 174.0(2) . . . 1_646 ?
C6 C7 N4 C8 1.3(5) . . . . ?
C6 C7 N4 Cd -173.0(2) . . . 1_646 ?
O2 C5 O1 Cu -178.9(3) . . . . ?
C1 C5 O1 Cu 0.0(4) . . . . ?
O3 Cu O1 C5 96.8(4) . . . . ?
N3 Cu O1 C5 172.8(2) . . . . ?
N1 Cu O1 C5 3.2(2) . . . . ?
O5 Cu O1 C5 -91.1(2) . . . . ?
O4 C10 O3 Cu -178.3(3) . . . . ?
C6 C10 O3 Cu 1.0(4) . . . . ?
O1 Cu O3 C10 77.0(5) . . . . ?
N3 Cu O3 C10 -0.2(3) . . . . ?
N1 Cu O3 C10 169.0(3) . . . . ?
O5 Cu O3 C10 -95.2(3) . . . . ?
