#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:19:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180333 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/02/7200230.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_7200230
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 Gd N2 O12'
_chemical_formula_weight         474.44
_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                 113.333(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6900(16)
_cell_length_b                   6.8211(14)
_cell_length_c                   11.236(3)
_cell_measurement_reflns_used    2407
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.36
_cell_volume                     681.9(3)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3157
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    4.933
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.110
_refine_diff_density_min         -2.882
_refine_diff_density_rms         0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0592
_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)+(0.0989P)²+6.0548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                1273
_reflns_number_total             1437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810964h.txt
_cod_data_source_block           compound2
_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.

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      P2(1)/m
_cod_database_code               7200230
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
Gd1 Gd 0.38464(6) 0.7500 0.23036(6) 0.0209(3) Uani 1 2 d S . .
O1 O 0.2429(10) 0.7500 -0.0019(10) 0.030(2) Uani 1 2 d S . .
O2 O 0.0288(11) 0.7500 -0.1841(11) 0.040(3) Uani 1 2 d S . .
O3 O -0.2962(8) 0.9158(11) -0.2188(8) 0.0358(18) Uani 1 1 d . . .
O4 O 0.2838(10) 0.7500 0.4015(10) 0.030(2) Uani 1 2 d S . .
O5 O 0.0902(12) 0.7500 0.4660(11) 0.045(3) Uani 1 2 d S . .
N1 N 0.0975(12) 0.7500 0.1520(11) 0.020(2) Uani 1 2 d S . .
N2 N -0.2164(12) 0.7500 0.0645(13) 0.030(3) Uani 1 2 d S . .
C1 C 0.0985(15) 0.7500 -0.0639(15) 0.028(3) Uani 1 2 d S . .
C2 C 0.0101(14) 0.7500 0.0232(13) 0.022(3) Uani 1 2 d S . .
C3 C -0.1504(14) 0.7500 -0.0214(14) 0.023(3) Uani 1 2 d S . .
C4 C -0.2560(13) 0.7500 -0.1664(14) 0.024(3) Uani 1 2 d S . .
C5 C -0.1270(15) 0.7500 0.1924(16) 0.034(4) Uani 1 2 d S . .
H5 H -0.1711 0.7500 0.2523 0.041 Uiso 1 2 calc SR . .
C6 C 0.0323(15) 0.7500 0.2378(13) 0.025(3) Uani 1 2 d S . .
C7 C 0.1423(16) 0.7500 0.3802(15) 0.027(3) Uani 1 2 d S . .
O6 O 0.5763(8) 0.5519(13) 0.4052(8) 0.043(2) Uani 1 1 d . . .
H6A H 0.5499 0.4357 0.4138 0.052 Uiso 1 1 d R . .
H6B H 0.6250 0.5920 0.4822 0.052 Uiso 1 1 d R . .
O7 O 0.5335(9) 0.5444(15) 0.1384(8) 0.049(2) Uani 1 1 d . . .
H7A H 0.5705 0.5838 0.0856 0.059 Uiso 1 1 d R . .
H7B H 0.5935 0.4565 0.1838 0.059 Uiso 1 1 d R . .
O8 O 0.7300(11) 1.2500 0.2686(11) 0.038(3) Uani 1 2 d S . .
H8A H 0.7773 1.2500 0.3504 0.046 Uiso 1 2 d SR . .
H8B H 0.7982 1.2500 0.2388 0.046 Uiso 1 2 d SR . .
O9 O 0.8419(12) 0.7500 0.5442(12) 0.052(4) Uani 1 2 d S . .
H9A H 0.9081 0.7500 0.5124 0.063 Uiso 1 2 d SR . .
H9B H 0.8912 0.7500 0.6259 0.063 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'
Gd Gd -0.1653 3.9035 '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 Gd1 O3 84.5(2) . 2_545 ?
O1 Gd1 O3 84.5(2) . 3_575 ?
O3 Gd1 O3 140.7(4) 2_545 3_575 ?
O1 Gd1 O4 127.4(3) . . ?
O3 Gd1 O4 78.6(2) 2_545 . ?
O3 Gd1 O4 78.6(2) 3_575 . ?
O1 Gd1 O6 140.8(2) . 4_575 ?
O3 Gd1 O6 133.5(3) 2_545 4_575 ?
O3 Gd1 O6 70.7(3) 3_575 4_575 ?
O4 Gd1 O6 77.8(3) . 4_575 ?
O1 Gd1 O6 140.8(2) . . ?
O3 Gd1 O6 70.7(3) 2_545 . ?
O3 Gd1 O6 133.5(3) 3_575 . ?
O4 Gd1 O6 77.8(3) . . ?
O6 Gd1 O6 65.5(4) 4_575 . ?
O1 Gd1 O7 74.3(3) . 4_575 ?
O3 Gd1 O7 138.9(3) 2_545 4_575 ?
O3 Gd1 O7 72.6(3) 3_575 4_575 ?
O4 Gd1 O7 141.9(2) . 4_575 ?
O6 Gd1 O7 69.6(3) 4_575 4_575 ?
O6 Gd1 O7 104.9(3) . 4_575 ?
O1 Gd1 O7 74.3(3) . . ?
O3 Gd1 O7 72.6(3) 2_545 . ?
O3 Gd1 O7 138.9(3) 3_575 . ?
O4 Gd1 O7 141.9(2) . . ?
O6 Gd1 O7 104.9(3) 4_575 . ?
O6 Gd1 O7 69.6(3) . . ?
O7 Gd1 O7 68.0(4) 4_575 . ?
O1 Gd1 N1 63.5(3) . . ?
O3 Gd1 N1 70.64(18) 2_545 . ?
O3 Gd1 N1 70.64(18) 3_575 . ?
O4 Gd1 N1 63.8(3) . . ?
O6 Gd1 N1 129.6(3) 4_575 . ?
O6 Gd1 N1 129.6(3) . . ?
O7 Gd1 N1 125.5(3) 4_575 . ?
O7 Gd1 N1 125.5(3) . . ?
C1 O1 Gd1 127.7(9) . . ?
C4 O3 Gd1 154.9(8) . 3_575 ?
C7 O4 Gd1 124.8(9) . . ?
C6 N1 C2 119.5(11) . . ?
C6 N1 Gd1 120.5(8) . . ?
C2 N1 Gd1 120.0(8) . . ?
C3 N2 C5 118.2(11) . . ?
O2 C1 O1 126.2(13) . . ?
O2 C1 C2 119.3(11) . . ?
O1 C1 C2 114.5(12) . . ?
N1 C2 C3 120.3(12) . . ?
N1 C2 C1 114.2(10) . . ?
C3 C2 C1 125.5(12) . . ?
N2 C3 C2 120.4(12) . . ?
N2 C3 C4 116.7(11) . . ?
C2 C3 C4 122.9(12) . . ?
O3 C4 O3 127.1(13) 4_575 . ?
O3 C4 C3 116.4(6) 4_575 . ?
O3 C4 C3 116.4(6) . . ?
N2 C5 C6 122.0(13) . . ?
N2 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
N1 C6 C5 119.6(13) . . ?
N1 C6 C7 114.7(11) . . ?
C5 C6 C7 125.7(12) . . ?
O5 C7 O4 125.3(14) . . ?
O5 C7 C6 118.5(12) . . ?
O4 C7 C6 116.2(12) . . ?
Gd1 O6 H6A 115.5 . . ?
Gd1 O6 H6B 124.5 . . ?
H6A O6 H6B 104.8 . . ?
Gd1 O7 H7A 125.6 . . ?
Gd1 O7 H7B 121.0 . . ?
H7A O7 H7B 105.3 . . ?
H8A O8 H8B 104.8 . . ?
H9A O9 H9B 105.0 . . ?
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
Gd1 O1 2.420(10) . ?
Gd1 O3 2.421(8) 2_545 ?
Gd1 O3 2.421(8) 3_575 ?
Gd1 O4 2.478(10) . ?
Gd1 O6 2.499(7) 4_575 ?
Gd1 O6 2.499(7) . ?
Gd1 O7 2.509(8) 4_575 ?
Gd1 O7 2.509(8) . ?
Gd1 N1 2.565(10) . ?
O1 C1 1.293(16) . ?
O2 C1 1.248(19) . ?
O3 C4 1.263(9) . ?
O3 Gd1 2.421(8) 3_575 ?
O4 C7 1.295(17) . ?
O5 C7 1.253(18) . ?
N1 C6 1.346(16) . ?
N1 C2 1.357(18) . ?
N2 C3 1.353(18) . ?
N2 C5 1.35(2) . ?
C1 C2 1.535(18) . ?
C2 C3 1.432(16) . ?
C3 C4 1.543(19) . ?
C4 O3 1.263(9) 4_575 ?
C5 C6 1.420(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.53(2) . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
O8 H8A 0.8498 . ?
O8 H8B 0.8500 . ?
O9 H9A 0.8501 . ?
O9 H9B 0.8501 . ?
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 Gd1 O1 C1 71.09(19) 2_545 . . . ?
O3 Gd1 O1 C1 -71.09(19) 3_575 . . . ?
O4 Gd1 O1 C1 0.0 . . . . ?
O6 Gd1 O1 C1 -121.1(4) 4_575 . . . ?
O6 Gd1 O1 C1 121.1(4) . . . . ?
O7 Gd1 O1 C1 -144.5(2) 4_575 . . . ?
O7 Gd1 O1 C1 144.5(2) . . . . ?
N1 Gd1 O1 C1 0.0 . . . . ?
O1 Gd1 O4 C7 0.000(3) . . . . ?
O3 Gd1 O4 C7 -73.90(19) 2_545 . . . ?
O3 Gd1 O4 C7 73.90(19) 3_575 . . . ?
O6 Gd1 O4 C7 146.4(2) 4_575 . . . ?
O6 Gd1 O4 C7 -146.4(2) . . . . ?
O7 Gd1 O4 C7 115.0(4) 4_575 . . . ?
O7 Gd1 O4 C7 -115.0(4) . . . . ?
N1 Gd1 O4 C7 0.000(3) . . . . ?
O1 Gd1 N1 C6 180.000(2) . . . . ?
O3 Gd1 N1 C6 86.5(2) 2_545 . . . ?
O3 Gd1 N1 C6 -86.5(2) 3_575 . . . ?
O4 Gd1 N1 C6 0.000(2) . . . . ?
O6 Gd1 N1 C6 -44.6(3) 4_575 . . . ?
O6 Gd1 N1 C6 44.6(3) . . . . ?
O7 Gd1 N1 C6 -136.6(3) 4_575 . . . ?
O7 Gd1 N1 C6 136.6(3) . . . . ?
O1 Gd1 N1 C2 0.0 . . . . ?
O3 Gd1 N1 C2 -93.5(2) 2_545 . . . ?
O3 Gd1 N1 C2 93.5(2) 3_575 . . . ?
O4 Gd1 N1 C2 180.0 . . . . ?
O6 Gd1 N1 C2 135.4(3) 4_575 . . . ?
O6 Gd1 N1 C2 -135.4(3) . . . . ?
O7 Gd1 N1 C2 43.4(3) 4_575 . . . ?
O7 Gd1 N1 C2 -43.4(3) . . . . ?
Gd1 O1 C1 O2 180.000(2) . . . . ?
Gd1 O1 C1 C2 0.000(1) . . . . ?
C6 N1 C2 C3 0.000(1) . . . . ?
Gd1 N1 C2 C3 180.0 . . . . ?
C6 N1 C2 C1 180.000(1) . . . . ?
Gd1 N1 C2 C1 0.0 . . . . ?
O2 C1 C2 N1 180.000(2) . . . . ?
O1 C1 C2 N1 0.0 . . . . ?
O2 C1 C2 C3 0.000(2) . . . . ?
O1 C1 C2 C3 180.0 . . . . ?
C5 N2 C3 C2 0.000(1) . . . . ?
C5 N2 C3 C4 180.000(2) . . . . ?
N1 C2 C3 N2 0.000(2) . . . . ?
C1 C2 C3 N2 180.0 . . . . ?
N1 C2 C3 C4 180.000(1) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
Gd1 O3 C4 O3 133.9(12) 3_575 . . 4_575 ?
Gd1 O3 C4 C3 -44(2) 3_575 . . . ?
N2 C3 C4 O3 -89.1(10) . . . 4_575 ?
C2 C3 C4 O3 90.9(10) . . . 4_575 ?
N2 C3 C4 O3 89.1(10) . . . . ?
C2 C3 C4 O3 -90.9(10) . . . . ?
C3 N2 C5 C6 0.000(2) . . . . ?
C2 N1 C6 C5 0.000(2) . . . . ?
Gd1 N1 C6 C5 180.000(1) . . . . ?
C2 N1 C6 C7 180.000(3) . . . . ?
Gd1 N1 C6 C7 0.000(2) . . . . ?
N2 C5 C6 N1 0.000(2) . . . . ?
N2 C5 C6 C7 180.000(3) . . . . ?
Gd1 O4 C7 O5 180.000(3) . . . . ?
Gd1 O4 C7 C6 0.000(4) . . . . ?
N1 C6 C7 O5 180.000(3) . . . . ?
C5 C6 C7 O5 0.000(3) . . . . ?
N1 C6 C7 O4 0.000(3) . . . . ?
C5 C6 C7 O4 180.000(2) . . . . ?
