#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:58:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179433 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/30/4333034.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4333034
loop_
_publ_author_name
'Li, Bing'
'Gu, Wen'
'Zhang, Li-Zhi'
'Qu, Jie'
'Ma, Zhen-Ping'
'Liu, Xin'
'Liao, Dai-Zheng'
_publ_section_title
;
 [Ln2(C2O4)2(pyzc)2(H2O)2]n[Ln = Pr (1), Er (2)]:  Novel
 Two-Dimensional Lanthanide Coordination Polymers with
 2-Pyrazinecarboxylate and Oxalate
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10425
_journal_page_last               10427
_journal_paper_doi               10.1021/ic061287p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C14 H14 N4 O16 Pr2'
_chemical_formula_weight         776.11
_chemical_name_systematic
; 
 ? 
;
_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                115.540(2)
_cell_angle_beta                 101.868(2)
_cell_angle_gamma                96.133(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9905(12)
_cell_length_b                   8.6809(13)
_cell_length_c                   8.7788(13)
_cell_measurement_reflns_used    2563
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     524.35(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2683
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    4.685
_exptl_absorpt_correction_T_max  0.392
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.584
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.071(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1846
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+0.2799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                1786
_reflns_number_total             1846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061287psup1.cif
_cod_data_source_block           050923c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333034
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
Pr1 Pr 0.16073(2) 0.91398(2) 0.17613(2) 0.01198(15) Uani 1 1 d .
O1 O 0.1059(4) 0.9612(4) -0.0970(4) 0.0182(6) Uani 1 1 d .
O2 O 0.0046(4) 0.8238(4) -0.3870(4) 0.0257(7) Uani 1 1 d .
N1 N 0.3077(5) 0.7381(5) -0.0955(5) 0.0178(8) Uani 1 1 d .
N2 N 0.3455(5) 0.4834(5) -0.4092(5) 0.0227(8) Uani 1 1 d .
C1 C 0.1032(6) 0.8426(5) -0.2486(5) 0.0165(9) Uani 1 1 d .
C2 C 0.2232(6) 0.7207(6) -0.2519(6) 0.0173(9) Uani 1 1 d .
C3 C 0.2417(7) 0.5950(6) -0.4080(6) 0.0242(10) Uani 1 1 d .
H3 H 0.1809 0.5880 -0.5140 0.029 Uiso 1 1 calc R
C4 C 0.4346(6) 0.5045(6) -0.2533(6) 0.0238(10) Uani 1 1 d .
H4 H 0.5118 0.4326 -0.2489 0.029 Uiso 1 1 calc R
C5 C 0.4161(7) 0.6298(6) -0.0980(6) 0.0243(10) Uani 1 1 d .
H5 H 0.4807 0.6394 0.0080 0.029 Uiso 1 1 calc R
O3 O 0.2858(4) 1.0218(4) 0.5002(4) 0.0228(7) Uani 1 1 d .
O4 O 0.5153(4) 1.0695(4) 0.7217(4) 0.0231(7) Uani 1 1 d .
C6 C 0.4432(5) 1.0261(5) 0.5644(5) 0.0158(8) Uani 1 1 d .
O5 O 0.1904(4) 0.6282(4) 0.1718(4) 0.0198(6) Uani 1 1 d .
O6 O 0.0579(4) 0.3501(4) 0.0738(4) 0.0180(6) Uani 1 1 d .
C7 C 0.0713(5) 0.4932(5) 0.0708(5) 0.0149(8) Uani 1 1 d .
O7 O -0.0753(5) 0.8025(5) 0.2866(4) 0.0237(7) Uani 1 1 d D
H7A H -0.168(4) 0.841(7) 0.295(6) 0.035 Uiso 1 1 d D
H7B H -0.021(6) 0.789(7) 0.373(4) 0.035 Uiso 1 1 d D
O8 O 0.2982(4) 1.2172(4) 0.2507(4) 0.0210(7) Uani 1 1 d D
H8A H 0.361(6) 1.283(5) 0.355(3) 0.032 Uiso 1 1 d D
H8B H 0.269(7) 1.264(5) 0.185(5) 0.032 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'
Pr Pr -0.2180 2.8214 '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
O8 Pr1 O5 149.44(11) . .
O8 Pr1 O3 82.98(10) . .
O5 Pr1 O3 81.06(10) . .
O8 Pr1 O6 139.55(10) . 2_565
O5 Pr1 O6 65.04(9) . 2_565
O3 Pr1 O6 135.89(10) . 2_565
O8 Pr1 O4 76.59(11) . 2_676
O5 Pr1 O4 73.02(10) . 2_676
O3 Pr1 O4 64.18(9) . 2_676
O6 Pr1 O4 124.92(10) 2_565 2_676
O8 Pr1 O1 68.71(10) . .
O5 Pr1 O1 124.17(9) . .
O3 Pr1 O1 151.68(11) . .
O6 Pr1 O1 71.82(9) 2_565 .
O4 Pr1 O1 107.86(10) 2_676 .
O8 Pr1 O7 130.38(11) . .
O5 Pr1 O7 68.08(11) . .
O3 Pr1 O7 72.32(10) . .
O6 Pr1 O7 69.35(10) 2_565 .
O4 Pr1 O7 124.83(11) 2_676 .
O1 Pr1 O7 126.03(10) . .
O8 Pr1 O1 76.95(10) . 2_575
O5 Pr1 O1 133.49(10) . 2_575
O3 Pr1 O1 114.04(9) . 2_575
O6 Pr1 O1 76.11(9) 2_565 2_575
O4 Pr1 O1 153.48(10) 2_676 2_575
O1 Pr1 O1 60.07(11) . 2_575
O7 Pr1 O1 75.17(10) . 2_575
O8 Pr1 N1 97.64(11) . .
O5 Pr1 N1 72.87(10) . .
O3 Pr1 N1 128.42(10) . .
O6 Pr1 N1 68.71(10) 2_565 .
O4 Pr1 N1 65.91(10) 2_676 .
O1 Pr1 N1 59.20(10) . .
O7 Pr1 N1 131.47(11) . .
O1 Pr1 N1 116.27(10) 2_575 .
O8 Pr1 O2 66.43(10) . 2_575
O5 Pr1 O2 128.66(9) . 2_575
O3 Pr1 O2 67.16(9) . 2_575
O6 Pr1 O2 112.75(10) 2_565 2_575
O4 Pr1 O2 121.14(10) 2_676 2_575
O1 Pr1 O2 99.49(9) . 2_575
O7 Pr1 O2 64.44(10) . 2_575
O1 Pr1 O2 47.13(9) 2_575 2_575
N1 Pr1 O2 157.84(10) . 2_575
C1 O1 Pr1 122.8(2) . .
C1 O1 Pr1 101.3(2) . 2_575
Pr1 O1 Pr1 119.93(11) . 2_575
C1 O2 Pr1 88.1(3) . 2_575
C2 N1 C5 115.9(4) . .
C2 N1 Pr1 114.8(3) . .
C5 N1 Pr1 126.3(3) . .
C4 N2 C3 116.6(4) . .
O2 C1 O1 123.0(4) . .
O2 C1 C2 120.5(4) . .
O1 C1 C2 116.4(4) . .
N1 C2 C3 122.3(4) . .
N1 C2 C1 115.8(4) . .
C3 C2 C1 121.9(4) . .
N2 C3 C2 121.3(4) . .
N2 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
N2 C4 C5 122.0(4) . .
N2 C4 H4 119.0 . .
C5 C4 H4 119.0 . .
N1 C5 C4 121.9(4) . .
N1 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C6 O3 Pr1 121.3(3) . .
C6 O4 Pr1 120.5(3) . 2_676
O4 C6 O3 126.2(4) . .
O4 C6 C6 117.5(4) . 2_676
O3 C6 C6 116.3(4) . 2_676
C7 O5 Pr1 119.7(3) . .
C7 O6 Pr1 119.2(3) . 2_565
O6 C7 O5 125.8(4) . .
O6 C7 C7 117.4(4) . 2_565
O5 C7 C7 116.8(4) . 2_565
Pr1 O7 H7A 124(3) . .
Pr1 O7 H7B 107(3) . .
H7A O7 H7B 116(2) . .
Pr1 O8 H8A 118(3) . .
Pr1 O8 H8B 123(3) . .
H8A O8 H8B 118(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O8 2.483(3) .
Pr1 O5 2.502(3) .
Pr1 O3 2.511(3) .
Pr1 O6 2.520(3) 2_565
Pr1 O4 2.526(3) 2_676
Pr1 O1 2.562(3) .
Pr1 O7 2.570(3) .
Pr1 O1 2.594(3) 2_575
Pr1 N1 2.791(3) .
Pr1 O2 2.893(3) 2_575
O1 C1 1.278(5) .
O1 Pr1 2.594(3) 2_575
O2 C1 1.237(5) .
O2 Pr1 2.893(3) 2_575
N1 C2 1.335(6) .
N1 C5 1.341(6) .
N2 C4 1.330(6) .
N2 C3 1.339(6) .
C1 C2 1.498(6) .
C2 C3 1.385(6) .
C3 H3 0.9300 .
C4 C5 1.379(6) .
C4 H4 0.9300 .
C5 H5 0.9300 .
O3 C6 1.257(5) .
O4 C6 1.249(5) .
O4 Pr1 2.526(3) 2_676
C6 C6 1.542(8) 2_676
O5 C7 1.258(5) .
O6 C7 1.248(5) .
O6 Pr1 2.520(3) 2_565
C7 C7 1.558(8) 2_565
O7 H7A 0.850(10) .
O7 H7B 0.852(10) .
O8 H8A 0.845(10) .
O8 H8B 0.848(10) .
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 O3 0.850(10) 2.15(3) 2.836(4) 138(4) 2_576
O7 H7B O2 0.852(10) 1.96(3) 2.724(4) 149(4) 1_556
O8 H8A N2 0.845(10) 2.09(4) 2.793(5) 140(5) 1_566
O8 H8B O6 0.848(10) 2.14(3) 2.868(4) 144(5) 1_565
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_4
O8 Pr1 O1 C1 143.4(3) . .
O5 Pr1 O1 C1 -5.0(4) . .
O3 Pr1 O1 C1 144.7(3) . .
O6 Pr1 O1 C1 -45.6(3) 2_565 .
O4 Pr1 O1 C1 76.2(3) 2_676 .
O7 Pr1 O1 C1 -91.4(3) . .
O1 Pr1 O1 C1 -129.7(4) 2_575 .
N1 Pr1 O1 C1 30.0(3) . .
O2 Pr1 O1 C1 -156.6(3) 2_575 .
O8 Pr1 O1 Pr1 -86.83(14) . 2_575
O5 Pr1 O1 Pr1 124.69(13) . 2_575
O3 Pr1 O1 Pr1 -85.6(2) . 2_575
O6 Pr1 O1 Pr1 84.12(14) 2_565 2_575
O4 Pr1 O1 Pr1 -154.06(13) 2_676 2_575
O7 Pr1 O1 Pr1 38.36(18) . 2_575
O1 Pr1 O1 Pr1 0.0 2_575 2_575
N1 Pr1 O1 Pr1 159.68(18) . 2_575
O2 Pr1 O1 Pr1 -26.84(14) 2_575 2_575
O8 Pr1 N1 C2 -83.1(3) . .
O5 Pr1 N1 C2 126.7(3) . .
O3 Pr1 N1 C2 -170.2(3) . .
O6 Pr1 N1 C2 57.4(3) 2_565 .
O4 Pr1 N1 C2 -154.7(3) 2_676 .
O1 Pr1 N1 C2 -23.6(3) . .
O7 Pr1 N1 C2 89.2(3) . .
O1 Pr1 N1 C2 -4.0(3) 2_575 .
O2 Pr1 N1 C2 -40.9(5) 2_575 .
O8 Pr1 N1 C5 117.5(4) . .
O5 Pr1 N1 C5 -32.7(4) . .
O3 Pr1 N1 C5 30.4(4) . .
O6 Pr1 N1 C5 -102.0(4) 2_565 .
O4 Pr1 N1 C5 46.0(4) 2_676 .
O1 Pr1 N1 C5 177.1(4) . .
O7 Pr1 N1 C5 -70.1(4) . .
O1 Pr1 N1 C5 -163.3(4) 2_575 .
O2 Pr1 N1 C5 159.8(3) 2_575 .
Pr1 O2 C1 O1 -6.9(4) 2_575 .
Pr1 O2 C1 C2 171.2(4) 2_575 .
Pr1 O1 C1 O2 145.0(3) . .
Pr1 O1 C1 O2 7.8(5) 2_575 .
Pr1 O1 C1 C2 -33.1(5) . .
Pr1 O1 C1 C2 -170.3(3) 2_575 .
C5 N1 C2 C3 2.0(6) . .
Pr1 N1 C2 C3 -159.6(4) . .
C5 N1 C2 C1 -179.6(4) . .
Pr1 N1 C2 C1 18.8(5) . .
O2 C1 C2 N1 -171.9(4) . .
O1 C1 C2 N1 6.3(6) . .
O2 C1 C2 C3 6.6(6) . .
O1 C1 C2 C3 -175.2(4) . .
C4 N2 C3 C2 -2.7(7) . .
N1 C2 C3 N2 0.4(7) . .
C1 C2 C3 N2 -177.9(4) . .
C3 N2 C4 C5 2.7(7) . .
C2 N1 C5 C4 -2.0(7) . .
Pr1 N1 C5 C4 157.2(3) . .
N2 C4 C5 N1 -0.4(8) . .
O8 Pr1 O3 C6 -82.5(3) . .
O5 Pr1 O3 C6 71.4(3) . .
O6 Pr1 O3 C6 110.5(3) 2_565 .
O4 Pr1 O3 C6 -4.0(3) 2_676 .
O1 Pr1 O3 C6 -83.7(4) . .
O7 Pr1 O3 C6 141.1(3) . .
O1 Pr1 O3 C6 -154.8(3) 2_575 .
N1 Pr1 O3 C6 11.7(4) . .
O2 Pr1 O3 C6 -149.8(3) 2_575 .
Pr1 O4 C6 O3 -176.2(3) 2_676 .
Pr1 O4 C6 C6 3.3(6) 2_676 2_676
Pr1 O3 C6 O4 -176.5(3) . .
Pr1 O3 C6 C6 4.0(6) . 2_676
O8 Pr1 O5 C7 -161.2(3) . .
O3 Pr1 O5 C7 139.4(3) . .
O6 Pr1 O5 C7 -11.6(3) 2_565 .
O4 Pr1 O5 C7 -155.0(3) 2_676 .
O1 Pr1 O5 C7 -54.6(3) . .
O7 Pr1 O5 C7 65.0(3) . .
O1 Pr1 O5 C7 24.6(3) 2_575 .
N1 Pr1 O5 C7 -85.6(3) . .
O2 Pr1 O5 C7 88.4(3) 2_575 .
Pr1 O6 C7 O5 -169.1(3) 2_565 .
Pr1 O6 C7 C7 10.7(6) 2_565 2_565
Pr1 O5 C7 O6 -169.1(3) . .
Pr1 O5 C7 C7 11.1(6) . 2_565
