#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:45:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179763 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/59/7005924.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_7005924
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 Eu N2 O10'
_chemical_formula_weight         501.24
_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                93.13(3)
_cell_angle_beta                 104.24(3)
_cell_angle_gamma                117.94(3)
_cell_formula_units_Z            2
_cell_length_a                   10.017(2)
_cell_length_b                   10.550(2)
_cell_length_c                   11.273(2)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    153(1)
_cell_volume                     999.9(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 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7375
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    3.183
_exptl_absorpt_correction_T_max  0.7021
_exptl_absorpt_correction_T_min  0.5892
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Absorption correction given as Gaussian
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.986
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(5)
_refine_ls_extinction_coef       0.0077(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4449
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0576
_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)+(0.0354P)²+4.5648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                3593
_reflns_number_total             4449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706823a.txt
_cod_data_source_block           complex-5
_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        999.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005924
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
Eu1 Eu 0.73517(5) 0.62317(5) -0.94435(4) 0.01573(15) Uani 1 1 d U . .
O1 O 0.3784(8) 0.4570(7) -0.8383(6) 0.0239(14) Uani 1 1 d U . .
O2 O 0.6434(7) 0.5585(7) -0.7723(6) 0.0233(14) Uani 1 1 d U . .
O3 O 0.4849(7) 0.3434(6) -1.0047(6) 0.0194(13) Uani 1 1 d U . .
O4 O 0.7325(7) 0.3959(7) -0.9707(6) 0.0250(15) Uani 1 1 d U . .
O5 O 0.8575(8) 0.8416(7) -1.0461(7) 0.0279(15) Uani 1 1 d U . .
O6 O 0.9513(8) 0.6961(7) -1.0461(7) 0.0301(16) Uani 1 1 d U . .
O7 O 1.0032(9) 0.8576(7) -1.1654(7) 0.0321(17) Uani 1 1 d U . .
N1 N 0.9392(9) 0.7997(8) -1.0873(7) 0.0207(17) Uani 1 1 d U . .
C1 C 0.5075(11) 0.5057(10) -0.7536(9) 0.023(2) Uani 1 1 d U . .
C2 C 0.5053(11) 0.5035(10) -0.6221(8) 0.0214(19) Uani 1 1 d U . .
C3 C 0.3624(12) 0.4523(11) -0.5967(9) 0.027(2) Uani 1 1 d U . .
H3A H 0.2693 0.4194 -0.6622 0.032 Uiso 1 1 calc R . .
C4 C 0.6442(12) 0.5507(11) -0.5230(9) 0.027(2) Uani 1 1 d U . .
H4A H 0.7411 0.5841 -0.5385 0.032 Uiso 1 1 calc R . .
C5 C 0.5896(11) 0.3036(9) -0.9914(8) 0.0182(18) Uani 1 1 d U . .
C6 C 0.5407(11) 0.1452(9) -0.9982(9) 0.0196(19) Uani 1 1 d U . .
C7 C 0.3936(12) 0.0463(10) -0.9898(10) 0.027(2) Uani 1 1 d U . .
H7A H 0.3223 0.0769 -0.9825 0.032 Uiso 1 1 calc R . .
C8 C 0.3530(12) -0.0997(10) -0.9925(10) 0.028(2) Uani 1 1 d U . .
H8A H 0.2535 -0.1669 -0.9879 0.034 Uiso 1 1 calc R . .
O1W O 0.8523(8) 0.8583(7) -0.8000(6) 0.0296(16) Uani 1 1 d U . .
H1W H 0.9085 0.9317 -0.8234 0.036 Uiso 1 1 calc R . .
C1W C 0.8294(19) 0.9008(14) -0.6869(13) 0.061(4) Uani 1 1 d U . .
H1WA H 0.8987 1.0042 -0.6562 0.091 Uiso 1 1 calc R . .
H1WB H 0.8531 0.8487 -0.6254 0.091 Uiso 1 1 calc R . .
H1WC H 0.7211 0.8780 -0.7033 0.091 Uiso 1 1 calc R . .
O2W O 0.9748(8) 0.6593(8) -0.7900(6) 0.0324(17) Uani 1 1 d U . .
H2W H 0.9927 0.6913 -0.7165 0.039 Uiso 1 1 calc R . .
C2W C 1.0827(14) 0.6079(14) -0.7995(12) 0.044(3) Uani 1 1 d U . .
H2WA H 1.1666 0.6426 -0.7219 0.066 Uiso 1 1 calc R . .
H2WB H 1.1269 0.6440 -0.8651 0.066 Uiso 1 1 calc R . .
H2WC H 1.0264 0.5028 -0.8180 0.066 Uiso 1 1 calc R . .
N1W N 1.056(3) 0.704(3) -0.527(2) 0.161(9) Uani 1 1 d DU . .
C5W C 1.117(2) 0.702(2) -0.4208(16) 0.080(5) Uani 1 1 d DU . .
C4W C 1.221(3) 0.714(3) -0.307(2) 0.128(8) Uani 1 1 d DU . .
H4WA H 1.1638 0.6838 -0.2475 0.192 Uiso 1 1 calc R . .
H4WB H 1.3051 0.8133 -0.2776 0.192 Uiso 1 1 calc R . .
H4WC H 1.2641 0.6516 -0.3188 0.192 Uiso 1 1 calc R . .
O3W O 1.798(4) 1.076(4) -0.384(3) 0.130(11) Uani 0.50 1 d PU . .
H3WY H 1.7706 1.1496 -0.4035 0.195 Uiso 0.50 1 d PR . .
H3WX H 1.8534 1.0652 -0.4387 0.195 Uiso 0.50 1 d PR . .
O3W' O 1.653(5) 0.922(5) -0.380(4) 0.177(16) Uani 0.50 1 d PU . .
H3WO H 1.5787 0.9418 -0.3541 0.266 Uiso 0.50 1 d PR . .
H3WN H 1.6811 0.8649 -0.3268 0.266 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'
Eu Eu -0.1578 3.6682 '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 Eu1 O2 79.7(2) 2_663 . ?
O3 Eu1 O1 74.5(2) 2_663 2_663 ?
O2 Eu1 O1 134.6(2) . 2_663 ?
O3 Eu1 O4 126.6(2) 2_663 . ?
O2 Eu1 O4 87.6(2) . . ?
O1 Eu1 O4 79.1(2) 2_663 . ?
O3 Eu1 O2W 149.4(2) 2_663 . ?
O2 Eu1 O2W 78.8(2) . . ?
O1 Eu1 O2W 135.7(2) 2_663 . ?
O4 Eu1 O2W 73.8(2) . . ?
O3 Eu1 O1W 81.8(2) 2_663 . ?
O2 Eu1 O1W 75.6(2) . . ?
O1 Eu1 O1W 134.6(2) 2_663 . ?
O4 Eu1 O1W 144.1(2) . . ?
O2W Eu1 O1W 72.0(2) . . ?
O3 Eu1 O6 128.7(2) 2_663 . ?
O2 Eu1 O6 150.2(2) . . ?
O1 Eu1 O6 70.3(2) 2_663 . ?
O4 Eu1 O6 81.5(2) . . ?
O2W Eu1 O6 71.6(2) . . ?
O1W Eu1 O6 97.5(2) . . ?
O3 Eu1 O5 84.2(2) 2_663 . ?
O2 Eu1 O5 141.5(2) . . ?
O1 Eu1 O5 71.9(2) 2_663 . ?
O4 Eu1 O5 129.3(2) . . ?
O2W Eu1 O5 99.6(2) . . ?
O1W Eu1 O5 67.6(2) . . ?
O6 Eu1 O5 50.1(2) . . ?
O3 Eu1 O3 76.9(2) 2_663 . ?
O2 Eu1 O3 69.4(2) . . ?
O1 Eu1 O3 68.8(2) 2_663 . ?
O4 Eu1 O3 50.29(19) . . ?
O2W Eu1 O3 114.7(2) . . ?
O1W Eu1 O3 141.6(2) . . ?
O6 Eu1 O3 120.8(2) . . ?
O5 Eu1 O3 139.6(2) . . ?
O3 Eu1 C5 102.7(2) 2_663 . ?
O2 Eu1 C5 76.5(2) . . ?
O1 Eu1 C5 73.7(2) 2_663 . ?
O4 Eu1 C5 24.5(2) . . ?
O2W Eu1 C5 93.1(2) . . ?
O1W Eu1 C5 150.4(2) . . ?
O6 Eu1 C5 101.8(2) . . ?
O5 Eu1 C5 141.5(2) . . ?
O3 Eu1 C5 25.8(2) . . ?
O3 Eu1 N1 105.5(2) 2_663 . ?
O2 Eu1 N1 158.6(2) . . ?
O1 Eu1 N1 66.0(2) 2_663 . ?
O4 Eu1 N1 104.6(2) . . ?
O2W Eu1 N1 87.7(2) . . ?
O1W Eu1 N1 84.5(2) . . ?
O6 Eu1 N1 25.2(2) . . ?
O5 Eu1 N1 25.3(2) . . ?
O3 Eu1 N1 131.8(2) . . ?
C5 Eu1 N1 121.2(2) . . ?
O3 Eu1 Eu1 42.06(15) 2_663 2_663 ?
O2 Eu1 Eu1 69.68(16) . 2_663 ?
O1 Eu1 Eu1 66.08(16) 2_663 2_663 ?
O4 Eu1 Eu1 84.90(16) . 2_663 ?
O2W Eu1 Eu1 142.48(18) . 2_663 ?
O1W Eu1 Eu1 117.12(17) . 2_663 ?
O6 Eu1 Eu1 135.95(17) . 2_663 ?
O5 Eu1 Eu1 117.71(16) . 2_663 ?
O3 Eu1 Eu1 34.88(12) . 2_663 ?
C5 Eu1 Eu1 60.65(18) . 2_663 ?
N1 Eu1 Eu1 128.01(15) . 2_663 ?
C1 O1 Eu1 141.5(6) . 2_663 ?
C1 O2 Eu1 134.9(6) . . ?
C5 O3 Eu1 169.7(6) . 2_663 ?
C5 O3 Eu1 85.8(5) . . ?
Eu1 O3 Eu1 103.1(2) 2_663 . ?
C5 O4 Eu1 103.0(5) . . ?
N1 O5 Eu1 95.1(5) . . ?
N1 O6 Eu1 96.3(5) . . ?
O7 N1 O6 121.9(8) . . ?
O7 N1 O5 121.2(8) . . ?
O6 N1 O5 116.9(7) . . ?
O7 N1 Eu1 168.9(6) . . ?
O6 N1 Eu1 58.5(4) . . ?
O5 N1 Eu1 59.6(4) . . ?
O1 C1 O2 124.2(8) . . ?
O1 C1 C2 118.5(8) . . ?
O2 C1 C2 117.3(8) . . ?
C3 C2 C4 118.9(8) . . ?
C3 C2 C1 119.5(8) . . ?
C4 C2 C1 121.7(8) . . ?
C4 C3 C2 121.2(9) 2_664 . ?
C4 C3 H3A 119.4 2_664 . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C2 120.0(9) 2_664 . ?
C3 C4 H4A 120.0 2_664 . ?
C2 C4 H4A 120.0 . . ?
O4 C5 O3 120.7(8) . . ?
O4 C5 C6 119.5(8) . . ?
O3 C5 C6 119.7(8) . . ?
O4 C5 Eu1 52.5(4) . . ?
O3 C5 Eu1 68.4(4) . . ?
C6 C5 Eu1 170.0(6) . . ?
C7 C6 C8 120.1(8) . 2_653 ?
C7 C6 C5 120.6(8) . . ?
C8 C6 C5 119.2(8) 2_653 . ?
C6 C7 C8 119.5(9) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C6 C8 C7 120.4(9) 2_653 . ?
C6 C8 H8A 119.8 2_653 . ?
C7 C8 H8A 119.8 . . ?
C1W O1W Eu1 133.9(7) . . ?
C1W O1W H1W 109.5 . . ?
Eu1 O1W H1W 116.1 . . ?
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 Eu1 130.3(6) . . ?
C2W O2W H2W 109.5 . . ?
Eu1 O2W H2W 119.1 . . ?
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 166(3) . . ?
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 114.7 . . ?
O3W' O3W H3WX 112.3 . . ?
H3WY O3W H3WX 109.4 . . ?
O3W O3W' H3WO 107.9 . . ?
O3W O3W' H3WN 115.3 . . ?
H3WO O3W' H3WN 109.4 . . ?
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
Eu1 O3 2.332(6) 2_663 ?
Eu1 O2 2.346(6) . ?
Eu1 O1 2.348(6) 2_663 ?
Eu1 O4 2.387(6) . ?
Eu1 O2W 2.440(7) . ?
Eu1 O1W 2.464(6) . ?
Eu1 O6 2.520(7) . ?
Eu1 O5 2.542(7) . ?
Eu1 O3 2.732(6) . ?
Eu1 C5 2.931(8) . ?
Eu1 N1 2.936(7) . ?
Eu1 Eu1 3.973(2) 2_663 ?
O1 C1 1.251(11) . ?
O1 Eu1 2.348(6) 2_663 ?
O2 C1 1.285(11) . ?
O3 C5 1.281(10) . ?
O3 Eu1 2.332(6) 2_663 ?
O4 C5 1.247(11) . ?
O5 N1 1.259(10) . ?
O6 N1 1.256(10) . ?
O7 N1 1.237(10) . ?
C1 C2 1.489(12) . ?
C2 C3 1.384(13) . ?
C2 C4 1.399(13) . ?
C3 C4 1.369(13) 2_664 ?
C3 H3A 0.9300 . ?
C4 C3 1.369(13) 2_664 ?
C4 H4A 0.9300 . ?
C5 C6 1.497(12) . ?
C6 C7 1.381(13) . ?
C6 C8 1.380(13) 2_653 ?
C7 C8 1.393(13) . ?
C7 H7A 0.9300 . ?
C8 C6 1.380(13) 2_653 ?
C8 H8A 0.9300 . ?
O1W C1W 1.434(14) . ?
O1W H1W 0.8200 . ?
C1W H1WA 0.9600 . ?
C1W H1WB 0.9600 . ?
C1W H1WC 0.9600 . ?
O2W C2W 1.440(13) . ?
O2W H2W 0.8200 . ?
C2W H2WA 0.9600 . ?
C2W H2WB 0.9600 . ?
C2W H2WC 0.9600 . ?
N1W C5W 1.20(2) . ?
C5W C4W 1.39(2) . ?
C4W H4WA 0.9600 . ?
C4W H4WB 0.9600 . ?
C4W H4WC 0.9600 . ?
O3W O3W' 1.61(5) . ?
O3W H3WY 0.9602 . ?
O3W H3WX 0.9599 . ?
O3W' H3WO 0.9594 . ?
O3W' H3WN 0.9606 . ?
