#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:58:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179433 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/30/4333035.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_4333035
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 Er2 N4 O16'
_chemical_formula_weight         828.81
_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                115.521(4)
_cell_angle_beta                 101.985(3)
_cell_angle_gamma                96.267(3)
_cell_formula_units_Z            1
_cell_length_a                   7.967(2)
_cell_length_b                   8.670(2)
_cell_length_c                   8.763(2)
_cell_measurement_reflns_used    2527
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.77
_cell_volume                     520.6(2)
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            2669
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    8.100
_exptl_absorpt_correction_T_max  0.274
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.941
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.0067(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1839
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0268
_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)+(0.0329P)²+6.2268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                1758
_reflns_number_total             1839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061287psup2.cif
_cod_data_source_block           060322a
_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               4333035
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
Er1 Er 0.16049(4) 0.91342(4) 0.17554(4) 0.01187(17) Uani 1 1 d .
O1 O 0.1052(6) 0.9611(6) -0.0974(6) 0.0076(9) Uani 1 1 d .
O2 O 0.0029(6) 0.8234(7) -0.3880(6) 0.0148(10) Uani 1 1 d .
N1 N 0.3067(7) 0.7380(7) -0.0951(7) 0.0083(11) Uani 1 1 d .
N2 N 0.3454(7) 0.4832(7) -0.4094(8) 0.0133(12) Uani 1 1 d .
C1 C 0.1021(8) 0.8430(8) -0.2487(8) 0.0070(12) Uani 1 1 d U
C2 C 0.2233(8) 0.7211(8) -0.2516(8) 0.0067(12) Uani 1 1 d U
C3 C 0.2417(9) 0.5946(9) -0.4086(9) 0.0127(14) Uani 1 1 d .
H3 H 0.1806 0.5875 -0.5150 0.015 Uiso 1 1 calc R
C4 C 0.4342(9) 0.5044(9) -0.2522(9) 0.0147(14) Uani 1 1 d .
H4 H 0.5109 0.4321 -0.2471 0.018 Uiso 1 1 calc R
C5 C 0.4156(9) 0.6306(9) -0.0968(9) 0.0140(14) Uani 1 1 d .
H5 H 0.4808 0.6413 0.0099 0.017 Uiso 1 1 calc R
O3 O 0.2853(6) 1.0209(6) 0.4993(6) 0.0116(10) Uani 1 1 d .
O4 O 0.5161(6) 1.0679(6) 0.7215(6) 0.0115(9) Uani 1 1 d .
C6 C 0.4433(8) 1.0259(8) 0.5642(8) 0.0068(12) Uani 1 1 d .
O5 O 0.1907(6) 0.6302(6) 0.1732(6) 0.0087(9) Uani 1 1 d .
O6 O 0.0586(6) 0.3498(6) 0.0741(5) 0.0080(9) Uani 1 1 d .
C7 C 0.0721(7) 0.4940(8) 0.0714(7) 0.0034(12) Uani 1 1 d U
O7 O -0.0760(6) 0.8031(6) 0.2849(6) 0.0119(10) Uani 1 1 d D
H7A H -0.159(7) 0.857(9) 0.294(8) 0.018 Uiso 1 1 d D
H7B H -0.028(9) 0.789(10) 0.373(6) 0.018 Uiso 1 1 d D
O8 O 0.3000(6) 1.2159(6) 0.2515(6) 0.0097(9) Uani 1 1 d D
H8A H 0.319(10) 1.288(7) 0.360(2) 0.015 Uiso 1 1 d D
H8B H 0.247(9) 1.245(8) 0.177(6) 0.015 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'
Er Er -0.2586 4.9576 '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 Er1 O5 148.88(15) . .
O8 Er1 O3 82.80(15) . .
O5 Er1 O3 80.68(15) . .
O8 Er1 O6 139.81(14) . 2_565
O5 Er1 O6 65.44(14) . 2_565
O3 Er1 O6 135.82(15) . 2_565
O8 Er1 O4 75.99(16) . 2_676
O5 Er1 O4 73.11(15) . 2_676
O3 Er1 O4 64.23(14) . 2_676
O6 Er1 O4 125.25(15) 2_565 2_676
O8 Er1 O7 130.22(15) . .
O5 Er1 O7 68.33(15) . .
O3 Er1 O7 72.27(15) . .
O6 Er1 O7 69.38(15) 2_565 .
O4 Er1 O7 125.22(15) 2_676 .
O8 Er1 O1 68.90(14) . .
O5 Er1 O1 124.61(14) . .
O3 Er1 O1 151.68(15) . .
O6 Er1 O1 71.85(14) 2_565 .
O4 Er1 O1 107.84(14) 2_676 .
O7 Er1 O1 125.80(14) . .
O8 Er1 O1 77.05(15) . 2_575
O5 Er1 O1 133.90(14) . 2_575
O3 Er1 O1 113.75(14) . 2_575
O6 Er1 O1 76.32(14) 2_565 2_575
O4 Er1 O1 152.99(15) 2_676 2_575
O7 Er1 O1 74.93(14) . 2_575
O1 Er1 O1 60.07(16) . 2_575
O8 Er1 N1 97.69(16) . .
O5 Er1 N1 73.02(15) . .
O3 Er1 N1 128.51(15) . .
O6 Er1 N1 68.69(15) 2_565 .
O4 Er1 N1 66.06(15) 2_676 .
O7 Er1 N1 131.60(16) . .
O1 Er1 N1 59.35(14) . .
O1 Er1 N1 116.47(14) 2_575 .
C1 O1 Er1 122.7(4) . .
C1 O1 Er1 101.5(4) . 2_575
Er1 O1 Er1 119.93(16) . 2_575
C2 N1 C5 116.0(5) . .
C2 N1 Er1 115.1(4) . .
C5 N1 Er1 126.2(4) . .
C4 N2 C3 116.4(6) . .
O2 C1 O1 123.2(6) . .
O2 C1 C2 120.4(6) . .
O1 C1 C2 116.3(5) . .
N1 C2 C3 122.4(6) . .
N1 C2 C1 115.7(5) . .
C3 C2 C1 121.9(6) . .
N2 C3 C2 121.3(6) . .
N2 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
N2 C4 C5 122.0(6) . .
N2 C4 H4 119.0 . .
C5 C4 H4 119.0 . .
N1 C5 C4 122.0(6) . .
N1 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C6 O3 Er1 121.3(4) . .
C6 O4 Er1 120.7(4) . 2_676
O4 C6 O3 126.5(6) . .
O4 C6 C6 117.2(7) . 2_676
O3 C6 C6 116.2(7) . 2_676
C7 O5 Er1 119.9(4) . .
C7 O6 Er1 119.1(4) . 2_565
O6 C7 O5 126.2(5) . .
O6 C7 C7 117.0(6) . 2_565
O5 C7 C7 116.8(6) . 2_565
Er1 O7 H7A 115(5) . .
Er1 O7 H7B 110(5) . .
H7A O7 H7B 117(2) . .
Er1 O8 H8A 113(5) . .
Er1 O8 H8B 110(5) . .
H8A O8 H8B 117(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O8 2.471(4) .
Er1 O5 2.485(4) .
Er1 O3 2.501(4) .
Er1 O6 2.507(4) 2_565
Er1 O4 2.509(4) 2_676
Er1 O7 2.555(5) .
Er1 O1 2.557(4) .
Er1 O1 2.584(4) 2_575
Er1 N1 2.778(5) .
O1 C1 1.272(8) .
O1 Er1 2.584(4) 2_575
O2 C1 1.239(8) .
N1 C2 1.330(8) .
N1 C5 1.338(9) .
N2 C4 1.335(9) .
N2 C3 1.336(9) .
C1 C2 1.504(9) .
C2 C3 1.391(9) .
C3 H3 0.9300 .
C4 C5 1.382(10) .
C4 H4 0.9300 .
C5 H5 0.9300 .
O3 C6 1.257(8) .
O4 C6 1.248(8) .
O4 Er1 2.509(4) 2_676
C6 C6 1.536(12) 2_676
O5 C7 1.257(7) .
O6 C7 1.254(7) .
O6 Er1 2.507(4) 2_565
C7 C7 1.561(11) 2_565
O7 H7A 0.849(10) .
O7 H7B 0.847(10) .
O8 H8A 0.849(10) .
O8 H8B 0.849(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
O8 H8B O6 0.849(10) 2.08(3) 2.875(6) 156(6) 1_565
O8 H8A N2 0.849(10) 1.950(18) 2.787(7) 169(6) 1_566
O7 H7B O2 0.847(10) 1.95(3) 2.726(6) 153(6) 1_556
O7 H7A O3 0.849(10) 2.18(5) 2.839(6) 135(5) 2_576
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 Er1 O1 C1 143.1(5) . .
O5 Er1 O1 C1 -4.9(5) . .
O3 Er1 O1 C1 145.1(4) . .
O6 Er1 O1 C1 -45.7(4) 2_565 .
O4 Er1 O1 C1 76.5(5) 2_676 .
O7 Er1 O1 C1 -91.8(5) . .
O1 Er1 O1 C1 -130.0(5) 2_575 .
N1 Er1 O1 C1 29.8(4) . .
O8 Er1 O1 Er1 -86.9(2) . 2_575
O5 Er1 O1 Er1 125.08(19) . 2_575
O3 Er1 O1 Er1 -84.9(3) . 2_575
O6 Er1 O1 Er1 84.4(2) 2_565 2_575
O4 Er1 O1 Er1 -153.47(18) 2_676 2_575
O7 Er1 O1 Er1 38.3(3) . 2_575
O1 Er1 O1 Er1 0.000(2) 2_575 2_575
N1 Er1 O1 Er1 159.9(3) . 2_575
O8 Er1 N1 C2 -83.0(4) . .
O5 Er1 N1 C2 127.4(5) . .
O3 Er1 N1 C2 -169.9(4) . .
O6 Er1 N1 C2 57.8(4) 2_565 .
O4 Er1 N1 C2 -153.9(5) 2_676 .
O7 Er1 N1 C2 89.4(5) . .
O1 Er1 N1 C2 -23.2(4) . .
O1 Er1 N1 C2 -3.7(5) 2_575 .
O8 Er1 N1 C5 116.8(5) . .
O5 Er1 N1 C5 -32.7(5) . .
O3 Er1 N1 C5 29.9(6) . .
O6 Er1 N1 C5 -102.4(6) 2_565 .
O4 Er1 N1 C5 45.9(5) 2_676 .
O7 Er1 N1 C5 -70.8(6) . .
O1 Er1 N1 C5 176.7(6) . .
O1 Er1 N1 C5 -163.9(5) 2_575 .
Er1 O1 C1 O2 144.9(5) . .
Er1 O1 C1 O2 7.6(7) 2_575 .
Er1 O1 C1 C2 -33.2(7) . .
Er1 O1 C1 C2 -170.6(4) 2_575 .
C5 N1 C2 C3 2.7(9) . .
Er1 N1 C2 C3 -159.5(5) . .
C5 N1 C2 C1 -179.6(6) . .
Er1 N1 C2 C1 18.2(7) . .
O2 C1 C2 N1 -171.3(6) . .
O1 C1 C2 N1 7.0(8) . .
O2 C1 C2 C3 6.5(9) . .
O1 C1 C2 C3 -175.3(6) . .
C4 N2 C3 C2 -2.3(10) . .
N1 C2 C3 N2 -0.1(10) . .
C1 C2 C3 N2 -177.7(6) . .
C3 N2 C4 C5 2.2(10) . .
C2 N1 C5 C4 -2.8(10) . .
Er1 N1 C5 C4 157.1(5) . .
N2 C4 C5 N1 0.4(11) . .
O8 Er1 O3 C6 -82.1(5) . .
O5 Er1 O3 C6 71.5(5) . .
O6 Er1 O3 C6 110.8(5) 2_565 .
O4 Er1 O3 C6 -4.2(4) 2_676 .
O7 Er1 O3 C6 141.6(5) . .
O1 Er1 O3 C6 -83.9(6) . .
O1 Er1 O3 C6 -154.5(4) 2_575 .
N1 Er1 O3 C6 12.0(6) . .
Er1 O4 C6 O3 -176.1(5) 2_676 .
Er1 O4 C6 C6 4.2(9) 2_676 2_676
Er1 O3 C6 O4 -175.8(5) . .
Er1 O3 C6 C6 3.9(9) . 2_676
O8 Er1 O5 C7 -161.3(4) . .
O3 Er1 O5 C7 139.9(4) . .
O6 Er1 O5 C7 -11.1(4) 2_565 .
O4 Er1 O5 C7 -154.4(5) 2_676 .
O7 Er1 O5 C7 65.3(4) . .
O1 Er1 O5 C7 -54.0(5) . .
O1 Er1 O5 C7 25.8(5) 2_575 .
N1 Er1 O5 C7 -84.9(4) . .
Er1 O6 C7 O5 -169.7(5) 2_565 .
Er1 O6 C7 C7 10.6(8) 2_565 2_565
Er1 O5 C7 O6 -169.4(5) . .
Er1 O5 C7 C7 10.4(8) . 2_565
