#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:20:24 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179573 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/38/4503850.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_4503850
loop_
_publ_author_name
'Luo, Feng'
'Long, Gary J.'
'Che, Yun-xia'
'Zheng, Ji-min'
_publ_section_title
;
 Ln2(C2O4)(O2CCH2OH)4(Ln = Gd(III), Tb(III)): Unprecedented
 Interpenetrating 4,6-Connected Net Built on Unusual Rectangular and
 Distorted Hexagonal Lanthanide Nodes
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3511
_journal_paper_doi               10.1021/cg800640u
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C10 H12 Gd2 O16'
_chemical_formula_weight         702.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           133
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2b'
_symmetry_space_group_name_H-M   'P 42/n b c :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4893(16)
_cell_length_b                   11.4893(16)
_cell_length_c                   12.845(3)
_cell_measurement_reflns_used    8523
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.17
_cell_volume                     1695.6(5)
_computing_cell_refinement       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_collection       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_reduction        'CrystalStructure(Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15088
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.17
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    7.842
_exptl_absorpt_correction_T_max  0.4479
_exptl_absorpt_correction_T_min  0.2923
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.00260(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   1.164
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0159
_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)+(0.0155P)²+0.8836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                827
_reflns_number_total             982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800640u_si_001.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P4(2)/nbc
_cod_database_code               4503850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x+1/2, y, -z'
'x, -y+1/2, -z'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x-1/2, -y, z'
'-x, y-1/2, z'
'-y, -x, z-1/2'
'y-1/2, x-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
C1 C 0.03186(14) 0.72281(17) 0.15540(13) 0.0192(4) Uani 1 1 d .
C2 C -0.3169(2) 0.7500 0.5000 0.0139(5) Uani 1 2 d S
C3 C 0.43841(16) 0.90357(17) 0.14433(15) 0.0252(4) Uani 1 1 d .
H3A H 0.4288 0.9384 0.2126 0.030 Uiso 1 1 calc R
H3B H 0.5009 0.9440 0.1086 0.030 Uiso 1 1 calc R
Gd1 Gd 0.2500 0.7500 0.0000 0.00969(10) Uani 1 4 d S
Gd2 Gd -0.2500 0.7500 0.2500 0.00824(10) Uani 1 4 d S
H3 H 0.307(2) 0.978(2) 0.0929(18) 0.044(7) Uiso 1 1 d .
O1 O 0.09765(12) 0.79685(11) 0.11493(10) 0.0311(4) Uani 1 1 d .
O2 O -0.05733(11) 0.74817(12) 0.20636(10) 0.0301(4) Uani 1 1 d .
O3 O 0.33324(11) 0.91414(12) 0.08643(10) 0.0256(3) Uani 1 1 d .
O4 O -0.36545(10) 0.74859(11) 0.41315(8) 0.0211(3) Uani 1 1 d .
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'
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
O2 C1 O1 123.65(18) . .
O2 C1 C3 117.54(16) . 2_565
O1 C1 C3 118.80(15) . 2_565
O4 C2 O4 126.9(2) . 6_566
O4 C2 C2 116.56(11) . 2_465
O4 C2 C2 116.56(11) 6_566 2_465
O3 C3 C1 109.01(15) . 2_565
O3 C3 H3A 109.9 . .
C1 C3 H3A 109.9 2_565 .
O3 C3 H3B 109.9 . .
C1 C3 H3B 109.9 2_565 .
H3A C3 H3B 108.3 . .
O1 Gd1 O1 153.54(6) 6_565 2_565
O1 Gd1 O1 102.25(7) 6_565 5
O1 Gd1 O1 83.83(7) 2_565 5
O1 Gd1 O1 83.83(7) 6_565 .
O1 Gd1 O1 102.25(7) 2_565 .
O1 Gd1 O1 153.54(6) 5 .
O1 Gd1 O3 140.39(5) 6_565 .
O1 Gd1 O3 65.86(4) 2_565 .
O1 Gd1 O3 79.22(5) 5 .
O1 Gd1 O3 79.95(5) . .
O1 Gd1 O3 79.95(5) 6_565 6_565
O1 Gd1 O3 79.22(5) 2_565 6_565
O1 Gd1 O3 65.86(4) 5 6_565
O1 Gd1 O3 140.39(5) . 6_565
O3 Gd1 O3 132.78(6) . 6_565
O1 Gd1 O3 79.22(5) 6_565 2_565
O1 Gd1 O3 79.95(5) 2_565 2_565
O1 Gd1 O3 140.39(5) 5 2_565
O1 Gd1 O3 65.86(4) . 2_565
O3 Gd1 O3 124.60(7) . 2_565
O3 Gd1 O3 75.70(6) 6_565 2_565
O1 Gd1 O3 65.86(4) 6_565 5
O1 Gd1 O3 140.39(5) 2_565 5
O1 Gd1 O3 79.95(5) 5 5
O1 Gd1 O3 79.22(5) . 5
O3 Gd1 O3 75.70(6) . 5
O3 Gd1 O3 124.60(7) 6_565 5
O3 Gd1 O3 132.78(6) 2_565 5
O2 Gd2 O2 94.48(7) 2_465 8
O2 Gd2 O2 92.43(7) 2_465 7_465
O2 Gd2 O2 151.58(7) 8 7_465
O2 Gd2 O2 151.58(7) 2_465 .
O2 Gd2 O2 92.43(7) 8 .
O2 Gd2 O2 94.48(7) 7_465 .
O2 Gd2 O4 77.95(5) 2_465 7_465
O2 Gd2 O4 71.88(4) 8 7_465
O2 Gd2 O4 136.53(4) 7_465 7_465
O2 Gd2 O4 78.11(5) . 7_465
O2 Gd2 O4 136.53(4) 2_465 2_465
O2 Gd2 O4 78.11(5) 8 2_465
O2 Gd2 O4 77.95(5) 7_465 2_465
O2 Gd2 O4 71.88(4) . 2_465
O4 Gd2 O4 136.13(6) 7_465 2_465
O2 Gd2 O4 71.88(4) 2_465 .
O2 Gd2 O4 77.95(5) 8 .
O2 Gd2 O4 78.11(5) 7_465 .
O2 Gd2 O4 136.53(4) . .
O4 Gd2 O4 134.98(6) 7_465 .
O4 Gd2 O4 64.67(5) 2_465 .
O2 Gd2 O4 78.11(5) 2_465 8
O2 Gd2 O4 136.53(4) 8 8
O2 Gd2 O4 71.88(4) 7_465 8
O2 Gd2 O4 77.95(5) . 8
O4 Gd2 O4 64.67(5) 7_465 8
O4 Gd2 O4 134.98(6) 2_465 8
O4 Gd2 O4 136.13(6) . 8
C1 O1 Gd1 123.69(12) . .
C1 O2 Gd2 157.68(13) . .
C3 O3 Gd1 121.01(11) . .
C3 O3 H3 110.4(18) . .
Gd1 O3 H3 128.3(18) . .
C2 O4 Gd2 121.10(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.250(2) .
C1 O1 1.251(2) .
C1 C3 1.498(3) 2_565
C2 O4 1.2474(15) .
C2 O4 1.2474(15) 6_566
C2 C2 1.537(5) 2_465
C3 O3 1.424(2) .
C3 C1 1.498(3) 2_565
C3 H3A 0.9700 .
C3 H3B 0.9700 .
Gd1 O1 2.3523(12) 6_565
Gd1 O1 2.3523(13) 2_565
Gd1 O1 2.3523(12) 5
Gd1 O1 2.3523(12) .
Gd1 O3 2.3882(13) .
Gd1 O3 2.3882(13) 6_565
Gd1 O3 2.3882(13) 2_565
Gd1 O3 2.3882(13) 5
Gd2 O2 2.2836(13) 2_465
Gd2 O2 2.2836(13) 8
Gd2 O2 2.2836(13) 7_465
Gd2 O2 2.2836(13) .
Gd2 O4 2.4802(12) 7_465
Gd2 O4 2.4802(12) 2_465
Gd2 O4 2.4802(12) .
Gd2 O4 2.4802(12) 8
O3 H3 0.80(3) .
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
O2 C1 O1 Gd1 -171.14(13) .
C3 C1 O1 Gd1 9.9(2) 2_565
O1 Gd1 O1 C1 69.86(14) 6_565
O1 Gd1 O1 C1 -84.03(14) 2_565
O1 Gd1 O1 C1 175.04(15) 5
O3 Gd1 O1 C1 -146.42(15) .
O3 Gd1 O1 C1 3.81(18) 6_565
O3 Gd1 O1 C1 -11.07(13) 2_565
O3 Gd1 O1 C1 136.39(15) 5
O1 C1 O2 Gd2 122.3(3) .
C3 C1 O2 Gd2 -58.8(4) 2_565
O2 Gd2 O2 C1 -36.4(3) 2_465
O2 Gd2 O2 C1 67.7(3) 8
O2 Gd2 O2 C1 -139.9(4) 7_465
O4 Gd2 O2 C1 -3.2(3) 7_465
O4 Gd2 O2 C1 144.3(4) 2_465
O4 Gd2 O2 C1 142.7(3) .
O4 Gd2 O2 C1 -69.5(3) 8
C1 C3 O3 Gd1 -10.2(2) 2_565
O1 Gd1 O3 C3 -173.36(12) 6_565
O1 Gd1 O3 C3 10.90(13) 2_565
O1 Gd1 O3 C3 -77.11(13) 5
O1 Gd1 O3 C3 119.30(14) .
O3 Gd1 O3 C3 -35.14(12) 6_565
O3 Gd1 O3 C3 68.12(13) 2_565
O3 Gd1 O3 C3 -159.37(16) 5
O4 C2 O4 Gd2 178.74(10) 6_566
C2 C2 O4 Gd2 -1.26(10) 2_465
O2 Gd2 O4 C2 -178.22(10) 2_465
O2 Gd2 O4 C2 82.92(9) 8
O2 Gd2 O4 C2 -81.65(9) 7_465
O2 Gd2 O4 C2 2.26(13) .
O4 Gd2 O4 C2 131.39(10) 7_465
O4 Gd2 O4 C2 0.51(4) 2_465
O4 Gd2 O4 C2 -129.00(10) 8
