#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/53/7205302.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_7205302
loop_
_publ_author_name
'Cai, Bin'
'Yang, Ping'
'Dai, Jing-Wei'
'Wu, Jian-Zhong'
_publ_section_title
;
 Tuning the porosity of lanthanide MOFs with 2,5-pyrazinedicarboxylate
 and the first in situ hydrothermal carboxyl transfer
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              985
_journal_paper_doi               10.1039/c0ce00340a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C9 H9 Eu N3 O9'
_chemical_formula_sum            'C9 H9 Eu N3 O9'
_chemical_formula_weight         455.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 119.201(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9950(5)
_cell_length_b                   19.0242(16)
_cell_length_c                   12.1311(8)
_cell_measurement_reflns_used    4061
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.88
_cell_volume                     1207.72(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6544
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    5.253
_exptl_absorpt_correction_T_max  0.7792
_exptl_absorpt_correction_T_min  0.4687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0208
_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)+(0.0251P)²+0.7404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                2149
_reflns_number_total             2349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00340A.TXT
_cod_data_source_block           eu
_cod_original_cell_volume        1207.72(16)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7205302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.45478(3) 0.596852(8) 0.194693(14) 0.01409(7) Uani 1 1 d . . .
C1 C 1.0078(6) 0.52628(16) 0.2704(3) 0.0163(7) Uani 1 1 d . . .
C2 C 1.0085(6) 0.51238(16) 0.3937(3) 0.0162(6) Uani 1 1 d . . .
C3 C 0.7959(6) 0.52260(16) 0.5055(3) 0.0168(7) Uani 1 1 d . . .
H3 H 0.6561 0.5381 0.5124 0.020 Uiso 1 1 calc R . .
C4 C 0.8571(7) 0.73610(19) 0.2832(3) 0.0226(7) Uani 1 1 d . . .
C5 C 0.6005(7) 0.77220(17) 0.2128(3) 0.0219(7) Uani 1 1 d . . .
C6 C 0.5616(8) 0.8444(2) 0.2022(4) 0.0347(9) Uani 1 1 d . . .
H6 H 0.7025 0.8742 0.2373 0.042 Uiso 1 1 calc R . .
C7 C 0.1322(8) 0.8272(2) 0.0949(4) 0.0331(9) Uani 1 1 d . . .
H7 H -0.0335 0.8448 0.0555 0.040 Uiso 1 1 calc R . .
C8 C 0.1674(7) 0.75547(18) 0.1016(3) 0.0222(7) Uani 1 1 d . . .
C9 C -0.0434(7) 0.70199(19) 0.0483(3) 0.0236(8) Uani 1 1 d . . .
N1 N 0.8013(5) 0.53482(13) 0.3988(3) 0.0160(6) Uani 1 1 d . . .
N2 N 0.4024(5) 0.72856(14) 0.1621(3) 0.0193(6) Uani 1 1 d . . .
N3 N 0.3279(7) 0.87222(17) 0.1430(4) 0.0410(9) Uani 1 1 d . . .
O1 O 0.7930(4) 0.53821(12) 0.1779(2) 0.0216(5) Uani 1 1 d . . .
O2 O 1.2187(5) 0.52455(13) 0.2730(2) 0.0235(5) Uani 1 1 d . . .
O3 O 0.8463(5) 0.66962(12) 0.2895(2) 0.0254(6) Uani 1 1 d . . .
O4 O 1.0538(5) 0.77198(15) 0.3289(3) 0.0325(6) Uani 1 1 d . . .
O5 O 0.0246(5) 0.63843(13) 0.0667(2) 0.0268(6) Uani 1 1 d . . .
O6 O -0.2698(5) 0.72339(14) -0.0091(3) 0.0317(6) Uani 1 1 d . . .
O1W O 0.4333(5) 0.65570(12) 0.3744(2) 0.0273(6) Uani 1 1 d . . .
H1W H 0.5107 0.6946 0.4054 0.041 Uiso 1 1 d R . .
H2W H 0.2834 0.6677 0.3598 0.041 Uiso 1 1 d R . .
O2W O 0.4056(5) 0.62335(13) -0.0142(2) 0.0251(5) Uani 1 1 d . . .
H3W H 0.5270 0.6510 -0.0053 0.038 Uiso 1 1 d R . .
H4W H 0.2785 0.6493 -0.0631 0.038 Uiso 1 1 d R . .
O3W O 0.2777(6) 0.49340(15) 0.0643(3) 0.0501(9) Uani 1 1 d . . .
H5W H 0.2816 0.4860 -0.0042 0.075 Uiso 1 1 d R . .
H6W H 0.1991 0.4563 0.0658 0.075 Uiso 1 1 d R . .
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'
Eu Eu -0.1578 3.6682 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Eu1 O1 141.24(8) . . ?
O5 Eu1 O3W 81.68(11) . . ?
O1 Eu1 O3W 71.76(9) . . ?
O5 Eu1 O2W 73.44(8) . . ?
O1 Eu1 O2W 71.95(8) . . ?
O3W Eu1 O2W 72.48(9) . . ?
O5 Eu1 O3 126.29(8) . . ?
O1 Eu1 O3 69.62(8) . . ?
O3W Eu1 O3 140.63(9) . . ?
O2W Eu1 O3 88.52(8) . . ?
O5 Eu1 O2 78.26(8) . 1_455 ?
O1 Eu1 O2 116.00(8) . 1_455 ?
O3W Eu1 O2 69.41(9) . 1_455 ?
O2W Eu1 O2 135.05(8) . 1_455 ?
O3 Eu1 O2 136.39(8) . 1_455 ?
O5 Eu1 O1W 85.46(9) . . ?
O1 Eu1 O1W 133.03(8) . . ?
O3W Eu1 O1W 137.58(8) . . ?
O2W Eu1 O1W 140.67(8) . . ?
O3 Eu1 O1W 77.60(8) . . ?
O2 Eu1 O1W 68.44(8) 1_455 . ?
O5 Eu1 N2 63.98(9) . . ?
O1 Eu1 N2 119.38(8) . . ?
O3W Eu1 N2 136.12(11) . . ?
O2W Eu1 N2 72.10(9) . . ?
O3 Eu1 N2 62.35(8) . . ?
O2 Eu1 N2 124.04(8) 1_455 . ?
O1W Eu1 N2 68.84(8) . . ?
O5 Eu1 N1 150.16(8) . . ?
O1 Eu1 N1 63.77(8) . . ?
O3W Eu1 N1 98.32(10) . . ?
O2W Eu1 N1 135.28(8) . . ?
O3 Eu1 N1 71.12(8) . . ?
O2 Eu1 N1 73.97(8) 1_455 . ?
O1W Eu1 N1 74.46(8) . . ?
N2 Eu1 N1 125.15(9) . . ?
O5 Eu1 C1 159.83(8) . . ?
O1 Eu1 C1 18.63(8) . . ?
O3W Eu1 C1 84.89(10) . . ?
O2W Eu1 C1 88.22(8) . . ?
O3 Eu1 C1 59.77(8) . . ?
O2 Eu1 C1 110.87(8) 1_455 . ?
O1W Eu1 C1 114.49(8) . . ?
N2 Eu1 C1 118.84(8) . . ?
N1 Eu1 C1 47.07(8) . . ?
O1 C1 O2 127.9(3) . . ?
O1 C1 C2 115.1(3) . . ?
O2 C1 C2 117.0(3) . . ?
O2 C1 Eu1 153.3(2) . . ?
C2 C1 Eu1 82.13(17) . . ?
N1 C2 C3 121.1(3) . 3_766 ?
N1 C2 C1 115.6(3) . . ?
C3 C2 C1 123.3(3) 3_766 . ?
N1 C3 C2 122.1(3) . 3_766 ?
N1 C3 H3 118.9 . . ?
C2 C3 H3 118.9 3_766 . ?
O4 C4 O3 126.0(3) . . ?
O4 C4 C5 119.2(3) . . ?
O3 C4 C5 114.7(3) . . ?
N2 C5 C6 120.3(3) . . ?
N2 C5 C4 114.3(3) . . ?
C6 C5 C4 125.5(3) . . ?
N3 C6 C5 121.8(4) . . ?
N3 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
N3 C7 C8 122.2(4) . . ?
N3 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
N2 C8 C7 120.3(3) . . ?
N2 C8 C9 114.7(3) . . ?
C7 C8 C9 125.0(3) . . ?
O6 C9 O5 125.4(3) . . ?
O6 C9 C8 118.4(3) . . ?
O5 C9 C8 116.2(3) . . ?
C3 N1 C2 116.8(3) . . ?
C3 N1 Eu1 128.0(2) . . ?
C2 N1 Eu1 115.2(2) . . ?
C5 N2 C8 118.7(3) . . ?
C5 N2 Eu1 122.1(2) . . ?
C8 N2 Eu1 118.9(2) . . ?
C7 N3 C6 116.7(3) . . ?
C1 O1 Eu1 123.35(19) . . ?
C1 O2 Eu1 137.5(2) . 1_655 ?
C4 O3 Eu1 126.4(2) . . ?
C9 O5 Eu1 125.6(2) . . ?
Eu1 O1W H1W 121.4 . . ?
Eu1 O1W H2W 115.6 . . ?
H1W O1W H2W 98.5 . . ?
Eu1 O2W H3W 109.1 . . ?
Eu1 O2W H4W 116.8 . . ?
H3W O2W H4W 98.4 . . ?
Eu1 O3W H5W 123.9 . . ?
Eu1 O3W H6W 136.8 . . ?
H5W O3W H6W 99.3 . . ?
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 O5 2.404(2) . ?
Eu1 O1 2.408(2) . ?
Eu1 O3W 2.422(3) . ?
Eu1 O2W 2.456(2) . ?
Eu1 O3 2.473(2) . ?
Eu1 O2 2.472(2) 1_455 ?
Eu1 O1W 2.509(2) . ?
Eu1 N2 2.532(3) . ?
Eu1 N1 2.612(3) . ?
C1 O1 1.249(4) . ?
C1 O2 1.249(4) . ?
C1 C2 1.517(4) . ?
C2 N1 1.343(4) . ?
C2 C3 1.384(5) 3_766 ?
C3 N1 1.330(4) . ?
C3 C2 1.384(5) 3_766 ?
C3 H3 0.9300 . ?
C4 O4 1.236(4) . ?
C4 O3 1.271(4) . ?
C4 C5 1.512(5) . ?
C5 N2 1.329(4) . ?
C5 C6 1.389(5) . ?
C6 N3 1.333(6) . ?
C6 H6 0.9300 . ?
C7 N3 1.336(5) . ?
C7 C8 1.376(5) . ?
C7 H7 0.9300 . ?
C8 N2 1.333(4) . ?
C8 C9 1.501(5) . ?
C9 O6 1.253(4) . ?
C9 O5 1.261(4) . ?
O2 Eu1 2.472(2) 1_655 ?
O1W H1W 0.8568 . ?
O1W H2W 0.8576 . ?
O2W H3W 0.8612 . ?
O2W H4W 0.8571 . ?
O3W H5W 0.8542 . ?
O3W H6W 0.8545 . ?
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
O3W H6W O5 0.85 2.35 3.048(4) 139.1 3_565
O3W H5W O1 0.85 1.98 2.821(4) 166.6 3_665
O2W H4W O4 0.86 2.01 2.849(4) 164.9 4_475
O2W H3W O6 0.86 1.85 2.701(4) 167.5 1_655
O1W H2W O4 0.86 2.34 3.025(4) 137.3 1_455
O1W H2W O3 0.86 2.33 3.159(4) 163.5 1_455
O1W H1W O6 0.86 1.98 2.829(4) 172.3 4_676
