#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:19:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180333 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/02/7200229.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_7200229
loop_
_publ_author_name
'Wan, Yong-Hong'
'Zheng, Xiang-Jun'
'Wang, Feng-Qin'
'Zhou, Xiao-Yu'
'Wang, Ke-Zhi'
'Jin, Lin-Pei'
_publ_section_title
;
 Water cluster supported architecture of lanthanide coordination
 polymers with pyrazinetricarboxylic acid
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              278
_journal_paper_doi               10.1039/b810964h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C7 H13 Eu N2 O12'
_chemical_formula_weight         469.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 113.300(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.571(4)
_cell_length_b                   6.751(2)
_cell_length_c                   11.093(4)
_cell_measurement_reflns_used    3035
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.39
_cell_volume                     658.3(4)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3768
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    4.836
_exptl_absorpt_correction_T_max  0.608
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.094
_refine_diff_density_min         -2.697
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0402
_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)+(0.0810P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                1355
_reflns_number_total             1454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810964h.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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:

'_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      P21/m
_cod_database_code               7200229
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Eu1 Eu 0.38518(3) 0.7500 0.23011(3) 0.01358(18) Uani 1 2 d S . .
O1 O 0.2424(5) 0.7500 -0.0031(5) 0.0232(12) Uani 1 2 d S . .
O2 O 0.0296(6) 0.7500 -0.1830(6) 0.0310(14) Uani 1 2 d S . .
O3 O -0.2970(4) 0.9141(5) -0.2196(4) 0.0273(9) Uani 1 1 d . . .
O4 O 0.2816(6) 0.7500 0.3988(5) 0.0222(11) Uani 1 2 d S . .
O5 O 0.0903(6) 0.7500 0.4666(6) 0.0368(16) Uani 1 2 d S . .
N1 N 0.0964(7) 0.7500 0.1519(7) 0.0166(13) Uani 1 2 d S . .
N2 N -0.2158(7) 0.7500 0.0650(7) 0.0244(14) Uani 1 2 d S . .
C1 C 0.0984(7) 0.7500 -0.0639(7) 0.0168(14) Uani 1 2 d S . .
C2 C 0.0092(8) 0.7500 0.0234(7) 0.0152(14) Uani 1 2 d S . .
C3 C -0.1496(8) 0.7500 -0.0204(8) 0.0182(15) Uani 1 2 d S . .
C4 C -0.2562(7) 0.7500 -0.1649(8) 0.0170(14) Uani 1 2 d S . .
C5 C -0.1268(8) 0.7500 0.1915(10) 0.0292(18) Uani 1 2 d S . .
H5A H -0.1715 0.7500 0.2522 0.035 Uiso 1 2 calc SR . .
C6 C 0.0323(8) 0.7500 0.2376(7) 0.0162(14) Uani 1 2 d S . .
C7 C 0.1434(10) 0.7500 0.3813(8) 0.0213(16) Uani 1 2 d S . .
O6 O 0.5765(4) 0.5520(6) 0.4049(4) 0.0348(10) Uani 1 1 d . . .
H6A H 0.5507 0.4344 0.4143 0.042 Uiso 1 1 d R . .
H6B H 0.6263 0.5926 0.4828 0.042 Uiso 1 1 d R . .
O7 O 0.5331(5) 0.5422(7) 0.1369(5) 0.0409(11) Uani 1 1 d . . .
H7A H 0.5737 0.5912 0.0880 0.049 Uiso 1 1 d R . .
H7B H 0.6030 0.4668 0.1872 0.049 Uiso 1 1 d R . .
O8 O 0.7312(6) 1.2500 0.2679(6) 0.0305(14) Uani 1 2 d S . .
H8A H 0.7777 1.2500 0.3510 0.037 Uiso 1 2 d SR . .
H8B H 0.8000 1.2500 0.2375 0.037 Uiso 1 2 d SR . .
O9 O 0.8408(7) 0.7500 0.5457(7) 0.0469(19) Uani 1 2 d S . .
H9A H 0.9072 0.7500 0.5127 0.056 Uiso 1 2 d SR . .
H9B H 0.8928 0.7500 0.6280 0.056 Uiso 1 2 d SR . .
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'
Eu Eu -0.1578 3.6682 '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 Eu1 O3 84.75(11) . 2_545 ?
O1 Eu1 O3 84.75(11) . 3_575 ?
O3 Eu1 O3 140.90(18) 2_545 3_575 ?
O1 Eu1 O4 126.57(17) . . ?
O3 Eu1 O4 78.23(11) 2_545 . ?
O3 Eu1 O4 78.23(11) 3_575 . ?
O1 Eu1 O6 140.87(13) . . ?
O3 Eu1 O6 70.41(14) 2_545 . ?
O3 Eu1 O6 133.28(14) 3_575 . ?
O4 Eu1 O6 78.34(15) . . ?
O1 Eu1 O6 140.87(13) . 4_575 ?
O3 Eu1 O6 133.28(14) 2_545 4_575 ?
O3 Eu1 O6 70.41(14) 3_575 4_575 ?
O4 Eu1 O6 78.34(15) . 4_575 ?
O6 Eu1 O6 65.6(2) . 4_575 ?
O1 Eu1 O7 74.17(15) . 4_575 ?
O3 Eu1 O7 139.20(15) 2_545 4_575 ?
O3 Eu1 O7 72.25(15) 3_575 4_575 ?
O4 Eu1 O7 142.08(12) . 4_575 ?
O6 Eu1 O7 105.32(16) . 4_575 ?
O6 Eu1 O7 69.75(16) 4_575 4_575 ?
O1 Eu1 O7 74.17(15) . . ?
O3 Eu1 O7 72.25(15) 2_545 . ?
O3 Eu1 O7 139.20(16) 3_575 . ?
O4 Eu1 O7 142.08(12) . . ?
O6 Eu1 O7 69.75(16) . . ?
O6 Eu1 O7 105.32(16) 4_575 . ?
O7 Eu1 O7 68.6(2) 4_575 . ?
O1 Eu1 N1 63.6(2) . . ?
O3 Eu1 N1 70.80(9) 2_545 . ?
O3 Eu1 N1 70.80(9) 3_575 . ?
O4 Eu1 N1 63.0(2) . . ?
O6 Eu1 N1 129.44(15) . . ?
O6 Eu1 N1 129.44(15) 4_575 . ?
O7 Eu1 N1 125.23(16) 4_575 . ?
O7 Eu1 N1 125.23(17) . . ?
C1 O1 Eu1 127.3(5) . . ?
C4 O3 Eu1 153.6(5) . 3_575 ?
C7 O4 Eu1 127.1(5) . . ?
C6 N1 C2 119.7(6) . . ?
C6 N1 Eu1 120.4(5) . . ?
C2 N1 Eu1 119.9(5) . . ?
C5 N2 C3 117.8(7) . . ?
O2 C1 O1 125.5(7) . . ?
O2 C1 C2 119.3(6) . . ?
O1 C1 C2 115.2(6) . . ?
N1 C2 C3 120.3(7) . . ?
N1 C2 C1 114.0(6) . . ?
C3 C2 C1 125.7(6) . . ?
N2 C3 C2 120.6(7) . . ?
N2 C3 C4 116.1(6) . . ?
C2 C3 C4 123.3(7) . . ?
O3 C4 O3 124.9(7) . 4_575 ?
O3 C4 C3 117.5(4) . . ?
O3 C4 C3 117.5(4) 4_575 . ?
N2 C5 C6 122.5(8) . . ?
N2 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
N1 C6 C5 119.0(7) . . ?
N1 C6 C7 115.0(6) . . ?
C5 C6 C7 126.0(8) . . ?
O5 C7 O4 127.3(8) . . ?
O5 C7 C6 118.1(7) . . ?
O4 C7 C6 114.6(7) . . ?
Eu1 O6 H6A 116.1 . . ?
Eu1 O6 H6B 124.5 . . ?
H6A O6 H6B 104.5 . . ?
Eu1 O7 H7A 121.7 . . ?
Eu1 O7 H7B 119.6 . . ?
H7A O7 H7B 102.2 . . ?
H8A O8 H8B 105.9 . . ?
H9A O9 H9B 104.0 . . ?
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
Eu1 O1 2.400(5) . ?
Eu1 O3 2.407(4) 2_545 ?
Eu1 O3 2.407(4) 3_575 ?
Eu1 O4 2.440(6) . ?
Eu1 O6 2.468(4) . ?
Eu1 O6 2.468(4) 4_575 ?
Eu1 O7 2.489(4) 4_575 ?
Eu1 O7 2.489(4) . ?
Eu1 N1 2.548(6) . ?
O1 C1 1.273(8) . ?
O2 C1 1.222(9) . ?
O3 C4 1.249(5) . ?
O3 Eu1 2.407(4) 3_575 ?
O4 C7 1.258(10) . ?
O5 C7 1.239(11) . ?
N1 C6 1.319(10) . ?
N1 C2 1.337(10) . ?
N2 C5 1.322(12) . ?
N2 C3 1.333(11) . ?
C1 C2 1.523(10) . ?
C2 C3 1.401(9) . ?
C3 C4 1.521(10) . ?
C4 O3 1.249(5) 4_575 ?
C5 C6 1.402(9) . ?
C5 H5A 0.9300 . ?
C6 C7 1.527(10) . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?
O7 H7A 0.8499 . ?
O7 H7B 0.8500 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8501 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8499 . ?
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
O3 Eu1 O1 C1 71.14(10) 2_545 . . . ?
O3 Eu1 O1 C1 -71.14(10) 3_575 . . . ?
O4 Eu1 O1 C1 0.0 . . . . ?
O6 Eu1 O1 C1 120.9(2) . . . . ?
O6 Eu1 O1 C1 -120.9(2) 4_575 . . . ?
O7 Eu1 O1 C1 -144.15(12) 4_575 . . . ?
O7 Eu1 O1 C1 144.15(12) . . . . ?
N1 Eu1 O1 C1 0.0 . . . . ?
O1 Eu1 O4 C7 0.000(2) . . . . ?
O3 Eu1 O4 C7 -74.28(9) 2_545 . . . ?
O3 Eu1 O4 C7 74.28(9) 3_575 . . . ?
O6 Eu1 O4 C7 -146.42(11) . . . . ?
O6 Eu1 O4 C7 146.42(11) 4_575 . . . ?
O7 Eu1 O4 C7 113.5(2) 4_575 . . . ?
O7 Eu1 O4 C7 -113.5(2) . . . . ?
N1 Eu1 O4 C7 0.000(2) . . . . ?
O1 Eu1 N1 C6 180.0 . . . . ?
O3 Eu1 N1 C6 86.27(12) 2_545 . . . ?
O3 Eu1 N1 C6 -86.27(12) 3_575 . . . ?
O4 Eu1 N1 C6 0.0 . . . . ?
O6 Eu1 N1 C6 44.54(17) . . . . ?
O6 Eu1 N1 C6 -44.54(17) 4_575 . . . ?
O7 Eu1 N1 C6 -136.39(16) 4_575 . . . ?
O7 Eu1 N1 C6 136.39(16) . . . . ?
O1 Eu1 N1 C2 0.0 . . . . ?
O3 Eu1 N1 C2 -93.73(12) 2_545 . . . ?
O3 Eu1 N1 C2 93.73(12) 3_575 . . . ?
O4 Eu1 N1 C2 180.0 . . . . ?
O6 Eu1 N1 C2 -135.46(17) . . . . ?
O6 Eu1 N1 C2 135.46(17) 4_575 . . . ?
O7 Eu1 N1 C2 43.61(16) 4_575 . . . ?
O7 Eu1 N1 C2 -43.61(16) . . . . ?
Eu1 O1 C1 O2 180.0 . . . . ?
Eu1 O1 C1 C2 0.0 . . . . ?
C6 N1 C2 C3 0.0 . . . . ?
Eu1 N1 C2 C3 180.0 . . . . ?
C6 N1 C2 C1 180.0 . . . . ?
Eu1 N1 C2 C1 0.0 . . . . ?
O2 C1 C2 N1 180.0 . . . . ?
O1 C1 C2 N1 0.0 . . . . ?
O2 C1 C2 C3 0.0 . . . . ?
O1 C1 C2 C3 180.0 . . . . ?
C5 N2 C3 C2 0.0 . . . . ?
C5 N2 C3 C4 180.0 . . . . ?
N1 C2 C3 N2 0.0 . . . . ?
C1 C2 C3 N2 180.0 . . . . ?
N1 C2 C3 C4 180.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
Eu1 O3 C4 O3 136.1(6) 3_575 . . 4_575 ?
Eu1 O3 C4 C3 -43.4(12) 3_575 . . . ?
N2 C3 C4 O3 89.8(6) . . . . ?
C2 C3 C4 O3 -90.2(6) . . . . ?
N2 C3 C4 O3 -89.8(6) . . . 4_575 ?
C2 C3 C4 O3 90.2(6) . . . 4_575 ?
C3 N2 C5 C6 0.0 . . . . ?
C2 N1 C6 C5 0.000(1) . . . . ?
Eu1 N1 C6 C5 180.0 . . . . ?
C2 N1 C6 C7 180.000(1) . . . . ?
Eu1 N1 C6 C7 0.000(1) . . . . ?
N2 C5 C6 N1 0.0 . . . . ?
N2 C5 C6 C7 180.000(2) . . . . ?
Eu1 O4 C7 O5 180.000(2) . . . . ?
Eu1 O4 C7 C6 0.000(2) . . . . ?
N1 C6 C7 O5 180.000(1) . . . . ?
C5 C6 C7 O5 0.000(2) . . . . ?
N1 C6 C7 O4 0.000(1) . . . . ?
C5 C6 C7 O4 180.000(1) . . . . ?
