#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/31/2223119.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2223119
loop_
_publ_author_name
'Chen, Ke-Chun'
'Luo, Huan-Mian'
'Meng, Qiu-Hui'
'Luo, Yi-Fan'
'Zeng, Rong-Hua'
_publ_section_title
Poly[diaqua(μ₂-oxalato-κ⁴O¹,O²:O^1'^,O^2'^)(μ₂-pyrazine-2-carboxylato-κ⁴N¹,O:O,O')neodymium(III)]
_journal_coeditor_code           HY2217
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1065
_journal_page_last               m1066
_journal_paper_doi               10.1107/S1600536809031250
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Nd (C5 H3 N2 O2) (C2 O4) (H2 O)2]'
_chemical_formula_moiety         'C7 H7 N2 Nd O8'
_chemical_formula_sum            'C7 H7 N2 Nd O8'
_chemical_formula_weight         391.39
_chemical_name_systematic
;
Poly[diaqua(μ₂-oxalato-
κ⁴O¹,O²:O^1'^,O^2'^)(μ₂-pyrazine-
2-carboxylato-κ⁴N¹,O:O,O')neodymium(III)]
;
_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                115.525(2)
_cell_angle_beta                 101.970(3)
_cell_angle_gamma                96.306(3)
_cell_formula_units_Z            2
_cell_length_a                   7.948(3)
_cell_length_b                   8.6512(18)
_cell_length_c                   8.7425(18)
_cell_measurement_reflns_used    2522
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.68
_cell_volume                     517.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.1109
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2533
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.062
_exptl_absorpt_correction_T_max  0.420
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.953
_refine_diff_density_min         -2.980
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1824
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0506
_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)+(0.0478P)²+0.0313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                1756
_reflns_number_total             1824
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2217.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2223119
_cod_database_fobs_code          2223119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 1.1008(9) 0.3421(10) 0.7510(9) 0.0146(15) Uani d . 1 . .
C C2 1.2220(10) 0.2213(10) 0.7476(10) 0.0175(15) Uani d . 1 . .
C C3 1.2449(13) 0.0959(12) 0.5928(12) 0.0246(19) Uani d . 1 . .
H H3 1.1882 0.0920 0.4865 0.030 Uiso calc R 1 . .
C C4 1.4345(11) 0.0053(11) 0.7489(11) 0.0227(17) Uani d . 1 . .
H H4 1.5126 -0.0660 0.7543 0.027 Uiso calc R 1 . .
C C5 1.4166(11) 0.1312(11) 0.9049(11) 0.0235(17) Uani d . 1 . .
H H5 1.4818 0.1415 1.0116 0.028 Uiso calc R 1 . .
C C6 0.9283(8) 1.0062(9) 0.9289(9) 0.0114(14) Uani d . 1 . .
C C7 0.4413(9) 0.5252(9) 0.5645(9) 0.0156(15) Uani d . 1 . .
H H1W 1.058(11) 0.745(10) 0.649(9) 0.023 Uiso d D 1 . .
H H2W 1.143(10) 0.630(10) 0.676(10) 0.023 Uiso d D 1 . .
H H3W 0.599(5) 0.229(10) 0.680(9) 0.023 Uiso d D 1 . .
H H4W 0.731(9) 0.226(9) 0.802(10) 0.023 Uiso d D 1 . .
N N1 1.3077(9) 0.2389(9) 0.9065(8) 0.0175(13) Uani d . 1 . .
N N2 1.3439(9) -0.0191(9) 0.5892(9) 0.0240(15) Uani d . 1 . .
Nd Nd1 0.83941(4) 0.58653(4) 0.82456(4) 0.0124(2) Uani d . 1 . .
O O1 1.0011(8) 0.3228(8) 0.6106(7) 0.0244(13) Uani d . 1 . .
O O2 1.1050(7) 0.4616(7) 0.9021(7) 0.0182(11) Uani d . 1 . .
O O3 0.8094(7) 0.8693(7) 0.8272(7) 0.0185(11) Uani d . 1 . .
O O4 0.9419(7) 1.1485(7) 0.9251(7) 0.0192(11) Uani d . 1 . .
O O5 0.5149(7) 0.5678(8) 0.7214(7) 0.0230(12) Uani d . 1 . .
O O6 0.2843(7) 0.5193(8) 0.4984(6) 0.0210(11) Uani d . 1 . .
O O1W 1.0754(9) 0.6971(9) 0.7148(8) 0.0240(13) Uani d D 1 . .
O O2W 0.7008(7) 0.2834(7) 0.7480(7) 0.0204(11) Uani d D 1 . .
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'
Nd Nd -0.1943 3.0179 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 O2 . . 123.1(7) ?
O1 C1 C2 . . 120.3(6) ?
O2 C1 C2 . . 116.6(6) ?
N1 C2 C3 . . 121.0(7) ?
N1 C2 C1 . . 115.7(6) ?
C3 C2 C1 . . 123.3(7) ?
N2 C3 C2 . . 123.2(8) ?
N2 C3 H3 . . 118.4 ?
C2 C3 H3 . . 118.4 ?
N2 C4 C5 . . 122.9(7) ?
N2 C4 H4 . . 118.6 ?
C5 C4 H4 . . 118.6 ?
N1 C5 C4 . . 121.6(7) ?
N1 C5 H5 . . 119.2 ?
C4 C5 H5 . . 119.2 ?
O4 C6 O3 . . 126.2(6) ?
O4 C6 C6 . 2_777 117.3(8) ?
O3 C6 C6 . 2_777 116.4(8) ?
O5 C7 O6 . . 127.3(6) ?
O5 C7 C7 . 2_666 116.5(8) ?
O6 C7 C7 . 2_666 116.2(8) ?
C5 N1 C2 . . 116.2(7) ?
C5 N1 Nd1 . 2_767 126.3(5) ?
C2 N1 Nd1 . 2_767 114.6(5) ?
C3 N2 C4 . . 114.9(7) ?
O2W Nd1 O3 . . 149.08(18) ?
O2W Nd1 O6 . 2_666 83.06(18) ?
O3 Nd1 O6 . 2_666 80.47(18) ?
O2W Nd1 O4 . 2_777 139.97(17) ?
O3 Nd1 O4 . 2_777 65.15(16) ?
O6 Nd1 O4 2_666 2_777 135.42(18) ?
O2W Nd1 O5 . . 76.22(19) ?
O3 Nd1 O5 . . 73.09(18) ?
O6 Nd1 O5 2_666 . 64.36(16) ?
O4 Nd1 O5 2_777 . 124.93(17) ?
O2W Nd1 O1W . . 130.01(19) ?
O3 Nd1 O1W . . 68.27(19) ?
O6 Nd1 O1W 2_666 . 71.92(19) ?
O4 Nd1 O1W 2_777 . 69.52(19) ?
O5 Nd1 O1W . . 125.09(18) ?
O2W Nd1 O2 . 2_767 68.90(17) ?
O3 Nd1 O2 . 2_767 124.64(16) ?
O6 Nd1 O2 2_666 2_767 151.94(19) ?
O4 Nd1 O2 2_777 2_767 72.00(17) ?
O5 Nd1 O2 . 2_767 107.89(16) ?
O1W Nd1 O2 . 2_767 125.89(18) ?
O2W Nd1 O2 . . 76.93(18) ?
O3 Nd1 O2 . . 133.80(17) ?
O6 Nd1 O2 2_666 . 113.72(16) ?
O4 Nd1 O2 2_777 . 76.60(17) ?
O5 Nd1 O2 . . 153.11(18) ?
O1W Nd1 O2 . . 74.92(18) ?
O2 Nd1 O2 2_767 . 60.11(19) ?
O2W Nd1 N1 . 2_767 97.86(19) ?
O3 Nd1 N1 . 2_767 72.90(18) ?
O6 Nd1 N1 2_666 2_767 128.29(18) ?
O4 Nd1 N1 2_777 2_767 68.70(19) ?
O5 Nd1 N1 . 2_767 65.79(18) ?
O1W Nd1 N1 . 2_767 131.7(2) ?
O2 Nd1 N1 2_767 2_767 59.62(17) ?
O2 Nd1 N1 . 2_767 116.80(17) ?
O2W Nd1 O1 . . 66.01(18) ?
O3 Nd1 O1 . . 128.48(16) ?
O6 Nd1 O1 2_666 . 66.65(16) ?
O4 Nd1 O1 2_777 . 113.54(17) ?
O5 Nd1 O1 . . 120.34(17) ?
O1W Nd1 O1 . . 64.46(19) ?
O2 Nd1 O1 2_767 . 99.62(15) ?
O2 Nd1 O1 . . 47.38(16) ?
N1 Nd1 O1 2_767 . 158.20(17) ?
C1 O1 Nd1 . . 87.4(4) ?
C1 O2 Nd1 . 2_767 122.1(4) ?
C1 O2 Nd1 . . 101.6(4) ?
Nd1 O2 Nd1 2_767 . 119.89(19) ?
C6 O3 Nd1 . . 120.1(4) ?
C6 O4 Nd1 . 2_777 119.1(4) ?
C7 O5 Nd1 . . 121.0(4) ?
C7 O6 Nd1 . 2_666 121.8(4) ?
Nd1 O1W H1W . . 125(5) ?
Nd1 O1W H2W . . 117(6) ?
H1W O1W H2W . . 105(8) ?
Nd1 O2W H3W . . 124(5) ?
Nd1 O2W H4W . . 128(5) ?
H3W O2W H4W . . 106(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.246(9) ?
C1 O2 . 1.270(9) ?
C1 C2 . 1.492(10) ?
C2 N1 . 1.350(10) ?
C2 C3 . 1.386(11) ?
C3 N2 . 1.328(11) ?
C3 H3 . 0.9300 ?
C4 N2 . 1.345(11) ?
C4 C5 . 1.379(11) ?
C4 H4 . 0.9300 ?
C5 N1 . 1.337(10) ?
C5 H5 . 0.9300 ?
C6 O4 . 1.239(9) ?
C6 O3 . 1.259(9) ?
C6 C6 2_777 1.553(13) ?
C7 O5 . 1.243(9) ?
C7 O6 . 1.247(9) ?
C7 C7 2_666 1.560(13) ?
Nd1 O2W . 2.467(5) y
Nd1 O3 . 2.474(5) y
Nd1 O6 2_666 2.490(5) y
Nd1 O4 2_777 2.508(5) y
Nd1 O5 . 2.512(5) y
Nd1 O1W . 2.549(6) y
Nd1 O2 2_767 2.557(5) y
Nd1 O2 . 2.573(5) y
Nd1 N1 2_767 2.765(6) y
Nd1 O1 . 2.885(6) y
O2 Nd1 2_767 2.557(5) ?
O4 Nd1 2_777 2.508(5) ?
O6 Nd1 2_666 2.490(5) ?
O1W H1W . 0.84(9) ?
O1W H2W . 0.85(8) ?
O2W H3W . 0.84(5) ?
O2W H4W . 0.84(8) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1W O1 2_766 0.84(9) 2.02(6) 2.707(8) 139(7) y
O1W H2W O6 1_655 0.85(8) 2.07(4) 2.838(8) 152(6) y
O2W H3W N2 1_455 0.84(5) 2.50(5) 3.229(9) 145(6) y
O2W H4W O4 1_545 0.84(8) 2.13(4) 2.872(8) 147(7) y
