#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:46:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179708 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/11/7001185.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_7001185
loop_
_publ_author_name
'Liu, Hsiao-Chan'
'Chen, I-Han'
'Huang, Anny'
'Huang, Sin-Chiang'
'Hsu, Kuei-Fang'
_publ_section_title
;
 Five related metal--organic frameworks constructed from
 [Ln2(SO4)2(H2O)n]2+ units and oxalate or acetate ligands
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3447
_journal_page_last               3456
_journal_paper_doi               10.1039/b819935c
_journal_year                    2009
_chemical_formula_moiety         '[Gd(CH3CO2)(H2O)2(SO4)]'
_chemical_formula_sum            'C2 H7 Gd O8 S'
_chemical_formula_weight         348.39
_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                109.6850(10)
_cell_angle_beta                 90.7580(10)
_cell_angle_gamma                107.5040(10)
_cell_formula_units_Z            2
_cell_length_a                   6.7281(3)
_cell_length_b                   6.8746(3)
_cell_length_c                   8.6645(4)
_cell_measurement_reflns_used    4078
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.52
_cell_volume                     356.93(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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4259
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    9.593
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.500933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       quadrilateral-plate
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.263
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0305(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0172
_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)+(0.0233P)²+1.9657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0453
_reflns_number_gt                1729
_reflns_number_total             1736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819935c.txt
_cod_data_source_block           Gd10
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001185
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 0.11949(2) 0.34883(2) 0.130296(18) 0.00863(8) Uani 1 1 d . . .
S1 S 0.29858(12) 0.40768(13) -0.24744(10) 0.00985(16) Uani 1 1 d . . .
O1 O 0.2131(4) 0.2731(4) -0.1458(3) 0.0141(5) Uani 1 1 d . . .
O2 O 0.1618(4) 0.5357(4) -0.2592(3) 0.0151(5) Uani 1 1 d . . .
O3 O 0.3082(4) 0.2615(5) -0.4141(3) 0.0172(5) Uani 1 1 d . . .
O4 O 0.5113(4) 0.5562(4) -0.1707(3) 0.0159(5) Uani 1 1 d . . .
O5 O 0.1731(4) 0.6785(4) 0.0802(3) 0.0142(5) Uani 1 1 d . . .
O6 O 0.1799(4) 0.9760(4) 0.0387(3) 0.0148(5) Uani 1 1 d . . .
O7 O 0.0084(4) 0.1709(4) 0.3323(3) 0.0188(5) Uani 1 1 d . . .
H7A H 0.1164 0.1789 0.3894 0.028 Uiso 1 1 d R . .
H7B H -0.0655 0.0396 0.2830 0.028 Uiso 1 1 d R . .
O8 O 0.2548(4) 0.6121(5) 0.4092(3) 0.0201(6) Uani 1 1 d . . .
H8A H 0.1535 0.6269 0.4635 0.031 Uiso 1 1 d R . .
H8B H 0.3341 0.5681 0.4567 0.031 Uiso 1 1 d R . .
C1 C 0.2595(5) 0.8815(5) 0.1143(4) 0.0114(6) Uani 1 1 d . . .
C2 C 0.4491(6) 1.0037(6) 0.2384(5) 0.0201(7) Uani 1 1 d . . .
H2A H 0.4855 0.9058 0.2817 0.030 Uiso 1 1 d R . .
H2B H 0.5637 1.0674 0.1870 0.030 Uiso 1 1 d R . .
H2C H 0.4206 1.1171 0.3266 0.030 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O4 Gd1 O5 86.95(9) 2_665 . ?
O4 Gd1 O1 76.61(9) 2_665 . ?
O5 Gd1 O1 75.00(8) . . ?
O4 Gd1 O2 140.32(9) 2_665 2_565 ?
O5 Gd1 O2 79.10(9) . 2_565 ?
O1 Gd1 O2 132.97(9) . 2_565 ?
O4 Gd1 O8 70.34(9) 2_665 . ?
O5 Gd1 O8 80.24(9) . . ?
O1 Gd1 O8 139.39(9) . . ?
O2 Gd1 O8 70.77(9) 2_565 . ?
O4 Gd1 O7 102.68(9) 2_665 . ?
O5 Gd1 O7 143.35(9) . . ?
O1 Gd1 O7 141.51(9) . . ?
O2 Gd1 O7 70.98(9) 2_565 . ?
O8 Gd1 O7 70.38(9) . . ?
O4 Gd1 O6 136.58(9) 2_665 2_565 ?
O5 Gd1 O6 117.71(8) . 2_565 ?
O1 Gd1 O6 76.50(9) . 2_565 ?
O2 Gd1 O6 81.96(9) 2_565 2_565 ?
O8 Gd1 O6 144.08(9) . 2_565 ?
O7 Gd1 O6 79.03(9) . 2_565 ?
O4 Gd1 O6 76.72(9) 2_665 1_545 ?
O5 Gd1 O6 146.27(8) . 1_545 ?
O1 Gd1 O6 72.61(8) . 1_545 ?
O2 Gd1 O6 131.23(8) 2_565 1_545 ?
O8 Gd1 O6 119.97(9) . 1_545 ?
O7 Gd1 O6 69.91(9) . 1_545 ?
O6 Gd1 O6 63.00(10) 2_565 1_545 ?
O4 Gd1 O5 139.35(9) 2_665 2_565 ?
O5 Gd1 O5 67.15(10) . 2_565 ?
O1 Gd1 O5 66.96(8) . 2_565 ?
O2 Gd1 O5 66.97(8) 2_565 2_565 ?
O8 Gd1 O5 130.20(9) . 2_565 ?
O7 Gd1 O5 116.91(9) . 2_565 ?
O6 Gd1 O5 50.82(8) 2_565 2_565 ?
O6 Gd1 O5 107.50(8) 1_545 2_565 ?
O4 Gd1 C1 145.02(9) 2_665 2_565 ?
O5 Gd1 C1 92.43(9) . 2_565 ?
O1 Gd1 C1 69.51(9) . 2_565 ?
O2 Gd1 C1 73.17(9) 2_565 2_565 ?
O8 Gd1 C1 143.93(9) . 2_565 ?
O7 Gd1 C1 98.50(9) . 2_565 ?
O6 Gd1 C1 25.39(9) 2_565 2_565 ?
O6 Gd1 C1 84.98(9) 1_545 2_565 ?
O5 Gd1 C1 25.44(9) 2_565 2_565 ?
O3 S1 O4 109.69(15) . . ?
O3 S1 O2 109.35(16) . . ?
O4 S1 O2 109.73(15) . . ?
O3 S1 O1 108.66(16) . . ?
O4 S1 O1 109.10(15) . . ?
O2 S1 O1 110.30(15) . . ?
S1 O1 Gd1 134.83(15) . . ?
S1 O2 Gd1 140.67(15) . 2_565 ?
S1 O4 Gd1 153.62(17) . 2_665 ?
C1 O5 Gd1 153.1(2) . . ?
C1 O5 Gd1 93.3(2) . 2_565 ?
Gd1 O5 Gd1 112.85(10) . 2_565 ?
C1 O6 Gd1 97.7(2) . 2_565 ?
C1 O6 Gd1 133.3(2) . 1_565 ?
Gd1 O6 Gd1 117.00(10) 2_565 1_565 ?
O5 C1 O6 118.2(3) . . ?
O5 C1 C2 120.3(3) . . ?
O6 C1 C2 121.5(3) . . ?
O5 C1 Gd1 61.28(18) . 2_565 ?
O6 C1 Gd1 56.95(17) . 2_565 ?
C2 C1 Gd1 178.3(2) . 2_565 ?
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 O4 2.359(2) 2_665 ?
Gd1 O5 2.373(3) . ?
Gd1 O1 2.406(2) . ?
Gd1 O2 2.413(2) 2_565 ?
Gd1 O8 2.439(3) . ?
Gd1 O7 2.459(3) . ?
Gd1 O6 2.490(3) 2_565 ?
Gd1 O6 2.575(3) 1_545 ?
Gd1 O5 2.586(3) 2_565 ?
Gd1 C1 2.944(3) 2_565 ?
S1 O3 1.470(3) . ?
S1 O4 1.474(3) . ?
S1 O2 1.476(3) . ?
S1 O1 1.484(2) . ?
O2 Gd1 2.413(2) 2_565 ?
O4 Gd1 2.359(2) 2_665 ?
O5 C1 1.266(4) . ?
O5 Gd1 2.586(3) 2_565 ?
O6 C1 1.275(4) . ?
O6 Gd1 2.490(3) 2_565 ?
O6 Gd1 2.575(3) 1_565 ?
C1 C2 1.483(5) . ?
C1 Gd1 2.944(3) 2_565 ?
