#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:14:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205299.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_7205299
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         '2(C7 H6 Gd N2 O8), 10(H O0.50)'
_chemical_formula_sum            'C14 H30 Gd2 N4 O25'
_chemical_formula_weight         968.92
_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                68.8530(10)
_cell_angle_beta                 81.1040(10)
_cell_angle_gamma                76.8480(10)
_cell_formula_units_Z            1
_cell_length_a                   6.0922(5)
_cell_length_b                   9.9633(9)
_cell_length_c                   13.3598(12)
_cell_measurement_reflns_used    3552
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.23
_cell_volume                     734.12(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3804
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    4.587
_exptl_absorpt_correction_T_max  0.6570
_exptl_absorpt_correction_T_min  0.5273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0209
_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)+(0.0290P)²+1.4427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                2468
_reflns_number_total             2597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00340A.TXT
_cod_data_source_block           1-gd
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               7205299
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.83214(3) 0.614290(17) 0.195715(13) 0.01533(7) Uani 1 1 d . . .
C1 C 1.2883(6) 0.7661(4) 0.1410(3) 0.0176(7) Uani 1 1 d . . .
C2 C 1.1340(6) 0.8934(4) 0.0687(3) 0.0168(7) Uani 1 1 d . . .
C3 C 0.8079(6) 0.9702(4) -0.0152(3) 0.0192(7) Uani 1 1 d . . .
H3 H 0.6731 0.9529 -0.0281 0.023 Uiso 1 1 calc R . .
C4 C 0.9507(7) 0.3826(4) 0.4395(3) 0.0234(8) Uani 1 1 d . . .
C5 C 0.7101(6) 0.4441(4) 0.4728(3) 0.0212(8) Uani 1 1 d . . .
C6 C 0.3828(7) 0.6024(4) 0.4224(3) 0.0252(8) Uani 1 1 d . . .
H6 H 0.2960 0.6752 0.3703 0.030 Uiso 1 1 calc R . .
C7 C 1.0888(6) 0.4399(4) 0.0345(3) 0.0222(8) Uani 1 1 d . . .
N1 N 0.9401(5) 0.8637(3) 0.0542(2) 0.0188(6) Uani 1 1 d . . .
N2 N 0.5934(5) 0.5465(3) 0.3933(2) 0.0235(7) Uani 1 1 d . . .
O1 O 1.2142(4) 0.6493(3) 0.1837(2) 0.0272(6) Uani 1 1 d . . .
O2 O 1.4799(4) 0.7834(3) 0.1514(2) 0.0221(6) Uani 1 1 d . . .
O3 O 1.0142(5) 0.4315(3) 0.3418(2) 0.0293(6) Uani 1 1 d . . .
O4 O 1.0691(5) 0.2906(4) 0.5102(2) 0.0400(8) Uani 1 1 d . . .
O5 O 1.0847(5) 0.4295(3) 0.1303(2) 0.0284(6) Uani 1 1 d . . .
O6 O 1.2230(4) 0.3612(3) -0.0127(2) 0.0257(6) Uani 1 1 d . . .
O1W O 0.8284(5) 0.7891(3) 0.2834(2) 0.0306(6) Uani 1 1 d . . .
H2W H 0.8694 0.7792 0.3443 0.046 Uiso 1 1 d R . .
H1W H 0.7107 0.8560 0.2807 0.046 Uiso 1 1 d R . .
O2W O 0.5942(5) 0.4362(3) 0.2194(2) 0.0281(6) Uani 1 1 d . . .
H3W H 0.4624 0.4852 0.2115 0.042 Uiso 1 1 d R . .
H4W H 0.5721 0.3631 0.2711 0.042 Uiso 1 1 d R . .
O3W O 0.6375(7) 0.2805(6) 0.0844(4) 0.0815(15) Uani 1 1 d . . .
H5W H 0.6249 0.1999 0.1359 0.122 Uiso 1 1 d R . .
H6W H 0.6897 0.2445 0.0340 0.122 Uiso 1 1 d R . .
O4W O 0.5127(10) 0.2034(6) 0.4128(4) 0.0971(17) Uani 1 1 d . . .
H8W H 0.4641 0.1298 0.4613 0.146 Uiso 1 1 d R . .
H7W H 0.6407 0.1568 0.3945 0.146 Uiso 1 1 d R . .
O5W O 0.5317(16) 0.0372(7) 0.2660(7) 0.172(4) Uani 1 1 d . . .
H9W H 0.4755 -0.0191 0.3249 0.258 Uiso 1 1 d R . .
H10W H 0.4105 0.1002 0.2464 0.258 Uiso 1 1 d R . .
O6W O 0.0685(17) 0.1183(8) 0.2673(8) 0.185(4) Uani 1 1 d . . .
H12W H -0.0513 0.1271 0.2376 0.278 Uiso 1 1 d R . .
H11W H 0.0716 0.2099 0.2481 0.278 Uiso 1 1 d R . .
O7W O 0.088(3) 0.981(2) 0.507(2) 0.164(7) Uani 0.50 1 d P . .
H14W H 0.1018 0.9760 0.5716 0.247 Uiso 0.50 1 d PR . .
H13W H 0.2120 1.0107 0.4774 0.247 Uiso 0.50 1 d PR . .
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'
Gd Gd -0.1653 3.9035 '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
O3 Gd1 O1 71.64(9) . . ?
O3 Gd1 O2 141.80(9) . 1_455 ?
O1 Gd1 O2 132.55(9) . 1_455 ?
O3 Gd1 O1W 88.09(10) . . ?
O1 Gd1 O1W 72.43(10) . . ?
O2 Gd1 O1W 76.29(9) 1_455 . ?
O3 Gd1 O6 136.07(9) . 2_765 ?
O1 Gd1 O6 103.78(10) . 2_765 ?
O2 Gd1 O6 73.84(9) 1_455 2_765 ?
O1W Gd1 O6 133.43(9) . 2_765 ?
O3 Gd1 O5 71.32(9) . . ?
O1 Gd1 O5 71.45(10) . . ?
O2 Gd1 O5 138.02(9) 1_455 . ?
O1W Gd1 O5 142.50(10) . . ?
O6 Gd1 O5 66.16(8) 2_765 . ?
O3 Gd1 O2W 84.47(10) . . ?
O1 Gd1 O2W 144.89(9) . . ?
O2 Gd1 O2W 81.77(9) 1_455 . ?
O1W Gd1 O2W 133.44(10) . . ?
O6 Gd1 O2W 75.83(10) 2_765 . ?
O5 Gd1 O2W 76.79(10) . . ?
O3 Gd1 N1 132.66(10) . . ?
O1 Gd1 N1 62.28(9) . . ?
O2 Gd1 N1 73.60(9) 1_455 . ?
O1W Gd1 N1 68.87(9) . . ?
O6 Gd1 N1 68.89(9) 2_765 . ?
O5 Gd1 N1 102.21(9) . . ?
O2W Gd1 N1 141.24(9) . . ?
O3 Gd1 N2 62.24(9) . . ?
O1 Gd1 N2 118.67(10) . . ?
O2 Gd1 N2 79.57(9) 1_455 . ?
O1W Gd1 N2 68.07(10) . . ?
O6 Gd1 N2 137.43(9) 2_765 . ?
O5 Gd1 N2 122.94(9) . . ?
O2W Gd1 N2 67.86(10) . . ?
N1 Gd1 N2 133.33(9) . . ?
O2 C1 O1 125.3(3) . . ?
O2 C1 C2 118.5(3) . . ?
O1 C1 C2 116.2(3) . . ?
N1 C2 C3 121.5(3) . 2_775 ?
N1 C2 C1 115.3(3) . . ?
C3 C2 C1 123.1(3) 2_775 . ?
N1 C3 C2 121.6(3) . 2_775 ?
N1 C3 H3 119.2 . . ?
C2 C3 H3 119.2 2_775 . ?
O4 C4 O3 125.1(4) . . ?
O4 C4 C5 118.4(3) . . ?
O3 C4 C5 116.5(3) . . ?
N2 C5 C6 122.1(4) . 2_666 ?
N2 C5 C4 115.5(3) . . ?
C6 C5 C4 122.4(3) 2_666 . ?
N2 C6 C5 122.2(3) . 2_666 ?
N2 C6 H6 118.9 . . ?
C5 C6 H6 118.9 2_666 . ?
O5 C7 O6 126.7(3) . . ?
O5 C7 C7 117.4(4) . 2_765 ?
O6 C7 C7 115.9(4) . 2_765 ?
C3 N1 C2 116.9(3) . . ?
C3 N1 Gd1 127.2(2) . . ?
C2 N1 Gd1 114.8(2) . . ?
C5 N2 C6 115.7(3) . . ?
C5 N2 Gd1 114.3(2) . . ?
C6 N2 Gd1 130.0(2) . . ?
C1 O1 Gd1 127.9(2) . . ?
C1 O2 Gd1 132.4(2) . 1_655 ?
C4 O3 Gd1 131.5(2) . . ?
C7 O5 Gd1 119.6(2) . . ?
C7 O6 Gd1 120.1(2) . 2_765 ?
Gd1 O1W H2W 132.2 . . ?
Gd1 O1W H1W 118.1 . . ?
H2W O1W H1W 99.1 . . ?
Gd1 O2W H3W 105.2 . . ?
Gd1 O2W H4W 130.8 . . ?
H3W O2W H4W 101.4 . . ?
H5W O3W H6W 98.1 . . ?
H8W O4W H7W 97.9 . . ?
H9W O5W H10W 98.2 . . ?
H12W O6W H11W 97.4 . . ?
H14W O7W H13W 98.2 . . ?
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
Gd1 O3 2.354(3) . ?
Gd1 O1 2.404(3) . ?
Gd1 O2 2.413(2) 1_455 ?
Gd1 O1W 2.419(3) . ?
Gd1 O6 2.437(3) 2_765 ?
Gd1 O5 2.445(3) . ?
Gd1 O2W 2.444(3) . ?
Gd1 N1 2.674(3) . ?
Gd1 N2 2.741(3) . ?
C1 O2 1.253(4) . ?
C1 O1 1.251(4) . ?
C1 C2 1.510(5) . ?
C2 N1 1.339(5) . ?
C2 C3 1.386(5) 2_775 ?
C3 N1 1.329(5) . ?
C3 H3 0.9300 . ?
C4 O4 1.240(5) . ?
C4 O3 1.250(5) . ?
C4 C5 1.519(5) . ?
C5 N2 1.340(5) . ?
C5 C6 1.378(5) 2_666 ?
C6 N2 1.336(5) . ?
C6 C5 1.378(5) 2_666 ?
C6 H6 0.9300 . ?
C7 O5 1.242(5) . ?
C7 O6 1.260(5) . ?
C7 C7 1.542(7) 2_765 ?
O2 Gd1 2.413(2) 1_655 ?
O1W H2W 0.8524 . ?
O1W H1W 0.8564 . ?
O2W H3W 0.8395 . ?
O2W H4W 0.8236 . ?
O3W H5W 0.8585 . ?
O3W H6W 0.8598 . ?
O4W H8W 0.8618 . ?
O4W H7W 0.8612 . ?
O5W H9W 0.8586 . ?
O5W H10W 0.8594 . ?
O6W H12W 0.8565 . ?
O6W H11W 0.8583 . ?
O7W H14W 0.8584 . ?
O7W H13W 0.8587 . ?
