#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:45:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179763 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/59/7005925.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_7005925
loop_
_publ_author_name
'Yang, Xiao-Ping'
'Jones, Richard A.'
'Rivers, Joseph H.'
'Lai, Rachel Pen-jen'
_publ_section_title
;
 Syntheses, structures and luminescent properties of new
 lanthanide-based coordination polymers based on
 1,4-benzenedicarboxylate (bdc).
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3936
_journal_page_last               3942
_journal_paper_doi               10.1039/b706823a
_journal_year                    2007
_chemical_formula_sum            'C12 H17 Gd N2 O10'
_chemical_formula_weight         506.53
_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                93.07(3)
_cell_angle_beta                 104.27(3)
_cell_angle_gamma                118.08(3)
_cell_formula_units_Z            2
_cell_length_a                   10.019(2)
_cell_length_b                   10.545(2)
_cell_length_c                   11.263(2)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    153(1)
_cell_volume                     997.3(5)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(1)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω-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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5675
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    3.372
_exptl_absorpt_correction_T_max  0.6893
_exptl_absorpt_correction_T_min  0.5122
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Absorption correction given as Gaussian
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.885
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_coef       0.0032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     Shelxl
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3415
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0383
_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)+(0.0460P)²+2.7786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                2990
_reflns_number_total             3415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706823a.txt
_cod_data_source_block           complex-6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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 
;
_cod_original_cell_volume        997.3(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005925
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 0.73540(4) 0.62372(3) -0.94408(3) 0.02214(14) Uani 1 1 d U . .
O1 O 0.3777(6) 0.4562(5) -0.8386(4) 0.0289(11) Uani 1 1 d U . .
O2 O 0.6447(6) 0.5577(5) -0.7725(4) 0.0291(11) Uani 1 1 d U . .
O3 O 0.4839(6) 0.3425(5) -1.0054(4) 0.0268(11) Uani 1 1 d U . .
O4 O 0.7324(6) 0.3967(5) -0.9698(5) 0.0313(11) Uani 1 1 d U . .
O5 O 0.8565(6) 0.8412(5) -1.0468(5) 0.0334(12) Uani 1 1 d U . .
O6 O 0.9510(6) 0.6956(6) -1.0461(5) 0.0359(12) Uani 1 1 d U . .
O7 O 1.0030(6) 0.8570(5) -1.1657(5) 0.0365(13) Uani 1 1 d U . .
N1 N 0.9383(7) 0.7991(6) -1.0881(6) 0.0298(14) Uani 1 1 d U . .
C1 C 0.5107(9) 0.5064(8) -0.7538(6) 0.0282(16) Uani 1 1 d U . .
C2 C 0.5055(8) 0.5025(8) -0.6228(6) 0.0269(15) Uani 1 1 d U . .
C3 C 0.3624(9) 0.4523(8) -0.5975(7) 0.0347(17) Uani 1 1 d U . .
H3A H 0.2695 0.4202 -0.6631 0.042 Uiso 1 1 calc R . .
C4 C 0.6450(9) 0.5510(8) -0.5241(7) 0.0336(17) Uani 1 1 d U . .
H4A H 0.7420 0.5852 -0.5396 0.040 Uiso 1 1 calc R . .
C5 C 0.5883(9) 0.3047(8) -0.9921(6) 0.0278(16) Uani 1 1 d U . .
C6 C 0.5388(9) 0.1454(8) -0.9982(7) 0.0285(16) Uani 1 1 d U . .
C7 C 0.3934(9) 0.0448(8) -0.9893(7) 0.0329(17) Uani 1 1 d U . .
H7A H 0.3214 0.0742 -0.9810 0.039 Uiso 1 1 calc R . .
C8 C 0.3540(9) -0.0995(8) -0.9927(8) 0.0363(18) Uani 1 1 d U . .
H8A H 0.2542 -0.1674 -0.9889 0.044 Uiso 1 1 calc R . .
O1W O 0.8513(7) 0.8577(5) -0.8000(5) 0.0382(13) Uani 1 1 d U . .
H1W H 0.9077 0.9315 -0.8231 0.046 Uiso 1 1 calc R . .
C1W C 0.8240(15) 0.8998(11) -0.6876(10) 0.073(3) Uani 1 1 d U . .
H1WA H 0.8931 1.0033 -0.6563 0.110 Uiso 1 1 calc R . .
H1WB H 0.8456 0.8473 -0.6256 0.110 Uiso 1 1 calc R . .
H1WC H 0.7153 0.8768 -0.7066 0.110 Uiso 1 1 calc R . .
O2W O 0.9755(6) 0.6625(6) -0.7902(5) 0.0401(13) Uani 1 1 d U . .
H2W H 0.9936 0.6945 -0.7166 0.048 Uiso 1 1 calc R . .
C2W C 1.0829(11) 0.6091(11) -0.8000(9) 0.054(2) Uani 1 1 d U . .
H2WA H 1.1671 0.6437 -0.7224 0.082 Uiso 1 1 calc R . .
H2WB H 1.1271 0.6446 -0.8659 0.082 Uiso 1 1 calc R . .
H2WC H 1.0255 0.5039 -0.8182 0.082 Uiso 1 1 calc R . .
N1W N 1.054(2) 0.707(2) -0.5361(14) 0.192(8) Uani 1 1 d DU . .
C5W C 1.1088(18) 0.6978(17) -0.4224(13) 0.102(4) Uani 1 1 d DU . .
C4W C 1.226(2) 0.714(2) -0.3103(15) 0.153(7) Uani 1 1 d DU . .
H4WA H 1.1781 0.6860 -0.2452 0.229 Uiso 1 1 calc R . .
H4WB H 1.3103 0.8145 -0.2849 0.229 Uiso 1 1 calc R . .
H4WC H 1.2691 0.6526 -0.3259 0.229 Uiso 1 1 calc R . .
O3W O 1.800(3) 1.081(3) -0.387(2) 0.135(8) Uani 0.50 1 d PU . .
H3WY H 1.7721 1.1548 -0.4074 0.203 Uiso 0.50 1 d PR . .
H3WX H 1.8549 1.0704 -0.4425 0.203 Uiso 0.50 1 d PR . .
O3W' O 1.659(4) 0.928(4) -0.366(3) 0.200(13) Uani 0.50 1 d PU . .
H3WO H 1.5849 0.9479 -0.3399 0.299 Uiso 0.50 1 d PR . .
H3WN H 1.6873 0.8711 -0.3126 0.299 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'
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
O3 Gd1 O2 80.02(17) 2_663 . ?
O3 Gd1 O1 74.76(16) 2_663 2_663 ?
O2 Gd1 O1 134.77(17) . 2_663 ?
O3 Gd1 O4 126.81(17) 2_663 . ?
O2 Gd1 O4 87.04(17) . . ?
O1 Gd1 O4 79.19(17) 2_663 . ?
O3 Gd1 O2W 149.07(17) 2_663 . ?
O2 Gd1 O2W 78.77(18) . . ?
O1 Gd1 O2W 135.62(17) 2_663 . ?
O4 Gd1 O2W 74.19(18) . . ?
O3 Gd1 O1W 81.46(18) 2_663 . ?
O2 Gd1 O1W 75.73(17) . . ?
O1 Gd1 O1W 134.63(17) 2_663 . ?
O4 Gd1 O1W 144.06(18) . . ?
O2W Gd1 O1W 71.66(19) . . ?
O3 Gd1 O6 128.83(16) 2_663 . ?
O2 Gd1 O6 149.87(18) . . ?
O1 Gd1 O6 70.01(17) 2_663 . ?
O4 Gd1 O6 81.30(17) . . ?
O2W Gd1 O6 71.35(18) . . ?
O1W Gd1 O6 97.96(18) . . ?
O3 Gd1 O5 84.03(16) 2_663 . ?
O2 Gd1 O5 142.10(16) . . ?
O1 Gd1 O5 71.50(17) 2_663 . ?
O4 Gd1 O5 129.34(16) . . ?
O2W Gd1 O5 99.33(18) . . ?
O1W Gd1 O5 68.00(16) . . ?
O6 Gd1 O5 50.35(15) . . ?
O3 Gd1 O3 77.12(16) 2_663 . ?
O2 Gd1 O3 69.41(16) . . ?
O1 Gd1 O3 68.73(15) 2_663 . ?
O4 Gd1 O3 50.21(15) . . ?
O2W Gd1 O3 115.37(17) . . ?
O1W Gd1 O3 141.56(15) . . ?
O6 Gd1 O3 120.33(16) . . ?
O5 Gd1 O3 139.17(16) . . ?
O3 Gd1 C5 102.55(19) 2_663 . ?
O2 Gd1 C5 76.24(18) . . ?
O1 Gd1 C5 73.49(18) 2_663 . ?
O4 Gd1 C5 24.72(18) . . ?
O2W Gd1 C5 94.0(2) . . ?
O1W Gd1 C5 150.49(18) . . ?
O6 Gd1 C5 101.63(18) . . ?
O5 Gd1 C5 141.16(17) . . ?
O3 Gd1 C5 25.53(17) . . ?
O3 Gd1 N1 105.46(16) 2_663 . ?
O2 Gd1 N1 159.05(18) . . ?
O1 Gd1 N1 65.55(17) 2_663 . ?
O4 Gd1 N1 104.50(17) . . ?
O2W Gd1 N1 87.52(18) . . ?
O1W Gd1 N1 85.00(17) . . ?
O6 Gd1 N1 25.30(16) . . ?
O5 Gd1 N1 25.40(16) . . ?
O3 Gd1 N1 131.34(16) . . ?
C5 Gd1 N1 120.90(18) . . ?
O3 Gd1 Gd1 42.27(12) 2_663 2_663 ?
O2 Gd1 Gd1 69.86(13) . 2_663 ?
O1 Gd1 Gd1 66.15(12) 2_663 2_663 ?
O4 Gd1 Gd1 84.82(13) . 2_663 ?
O2W Gd1 Gd1 142.98(13) . 2_663 ?
O1W Gd1 Gd1 116.96(13) . 2_663 ?
O6 Gd1 Gd1 135.72(13) . 2_663 ?
O5 Gd1 Gd1 117.46(13) . 2_663 ?
O3 Gd1 Gd1 34.85(9) . 2_663 ?
C5 Gd1 Gd1 60.32(15) . 2_663 ?
N1 Gd1 Gd1 127.73(13) . 2_663 ?
C1 O1 Gd1 140.3(4) . 2_663 ?
C1 O2 Gd1 134.7(5) . . ?
C5 O3 Gd1 170.3(5) . 2_663 ?
C5 O3 Gd1 85.2(4) . . ?
Gd1 O3 Gd1 102.88(16) 2_663 . ?
C5 O4 Gd1 102.5(4) . . ?
N1 O5 Gd1 95.2(4) . . ?
N1 O6 Gd1 96.1(4) . . ?
O7 N1 O6 121.7(6) . . ?
O7 N1 O5 121.5(6) . . ?
O6 N1 O5 116.8(5) . . ?
O7 N1 Gd1 169.4(5) . . ?
O6 N1 Gd1 58.6(3) . . ?
O5 N1 Gd1 59.4(3) . . ?
O2 C1 O1 125.3(6) . . ?
O2 C1 C2 118.3(6) . . ?
O1 C1 C2 116.4(6) . . ?
C3 C2 C4 119.2(7) . . ?
C3 C2 C1 120.3(7) . . ?
C4 C2 C1 120.4(6) . . ?
C2 C3 C4 121.3(7) . 2_664 ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 2_664 . ?
C3 C4 C2 119.5(7) 2_664 . ?
C3 C4 H4A 120.3 2_664 . ?
C2 C4 H4A 120.3 . . ?
O4 C5 O3 121.8(6) . . ?
O4 C5 C6 119.1(6) . . ?
O3 C5 C6 119.0(6) . . ?
O4 C5 Gd1 52.7(3) . . ?
O3 C5 Gd1 69.3(4) . . ?
C6 C5 Gd1 169.6(5) . . ?
C7 C6 C8 118.9(6) . 2_653 ?
C7 C6 C5 121.9(6) . . ?
C8 C6 C5 119.1(7) 2_653 . ?
C6 C7 C8 120.1(7) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C7 C8 C6 121.1(7) . 2_653 ?
C7 C8 H8A 119.5 . . ?
C6 C8 H8A 119.5 2_653 . ?
C1W O1W Gd1 133.5(5) . . ?
C1W O1W H1W 109.5 . . ?
Gd1 O1W H1W 116.2 . . ?
O1W C1W H1WA 109.5 . . ?
O1W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
O1W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
C2W O2W Gd1 129.8(5) . . ?
C2W O2W H2W 109.5 . . ?
Gd1 O2W H2W 119.3 . . ?
O2W C2W H2WA 109.5 . . ?
O2W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
O2W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
N1W C5W C4W 157(2) . . ?
C5W C4W H4WA 109.5 . . ?
C5W C4W H4WB 109.5 . . ?
H4WA C4W H4WB 109.5 . . ?
C5W C4W H4WC 109.5 . . ?
H4WA C4W H4WC 109.5 . . ?
H4WB C4W H4WC 109.5 . . ?
O3W' O3W H3WY 116.2 . . ?
O3W' O3W H3WX 116.4 . . ?
H3WY O3W H3WX 109.5 . . ?
O3W O3W' H3WO 109.5 . . ?
O3W O3W' H3WN 119.7 . . ?
H3WO O3W' H3WN 109.5 . . ?
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 2.328(5) 2_663 ?
Gd1 O2 2.336(4) . ?
Gd1 O1 2.345(5) 2_663 ?
Gd1 O4 2.381(4) . ?
Gd1 O2W 2.429(5) . ?
Gd1 O1W 2.452(5) . ?
Gd1 O6 2.517(5) . ?
Gd1 O5 2.535(5) . ?
Gd1 O3 2.740(5) . ?
Gd1 C5 2.920(7) . ?
Gd1 N1 2.932(6) . ?
Gd1 Gd1 3.972(2) 2_663 ?
O1 C1 1.274(9) . ?
O1 Gd1 2.345(5) 2_663 ?
O2 C1 1.268(8) . ?
O3 C5 1.263(8) . ?
O3 Gd1 2.328(5) 2_663 ?
O4 C5 1.251(9) . ?
O5 N1 1.263(7) . ?
O6 N1 1.260(7) . ?
O7 N1 1.233(7) . ?
C1 C2 1.492(9) . ?
C2 C3 1.386(10) . ?
C2 C4 1.396(10) . ?
C3 C4 1.391(10) 2_664 ?
C3 H3A 0.9300 . ?
C4 C3 1.391(10) 2_664 ?
C4 H4A 0.9300 . ?
C5 C6 1.503(10) . ?
C6 C7 1.373(10) . ?
C6 C8 1.392(10) 2_653 ?
C7 C8 1.376(10) . ?
C7 H7A 0.9300 . ?
C8 C6 1.392(10) 2_653 ?
C8 H8A 0.9300 . ?
O1W C1W 1.449(11) . ?
O1W H1W 0.8200 . ?
C1W H1WA 0.9600 . ?
C1W H1WB 0.9600 . ?
C1W H1WC 0.9600 . ?
O2W C2W 1.451(10) . ?
O2W H2W 0.8200 . ?
C2W H2WA 0.9600 . ?
C2W H2WB 0.9600 . ?
C2W H2WC 0.9600 . ?
N1W C5W 1.292(5) . ?
C5W C4W 1.437(5) . ?
C4W H4WA 0.9600 . ?
C4W H4WB 0.9600 . ?
C4W H4WC 0.9600 . ?
O3W O3W' 1.65(4) . ?
O3W H3WY 0.9600 . ?
O3W H3WX 0.9600 . ?
O3W' H3WO 0.9599 . ?
O3W' H3WN 0.9600 . ?
