#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:32:20 +0100 (jue 24 de mar de 2016) $
#$Revision: 179534 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500326.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_4500326
loop_
_publ_author_name
'Sarma, Rupam'
'Deka, Himangshu'
'Boudalis, Athanassios K.'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Coordination Polymers of Lanthanide(III): Toward Encapsulation of
 Well-Defined Assembly of Guest Molecules
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              547
_journal_paper_doi               10.1021/cg101432k
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C38 H33 Eu N2 O12'
_chemical_formula_weight         861.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                   17.7412(8)
_cell_length_b                   19.8116(7)
_cell_length_c                   10.0546(3)
_cell_measurement_reflns_used    2630
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.11
_cell_volume                     3534.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29134
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.843
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0266
_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)+(0.0135P)²+2.7822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                2391
_reflns_number_total             3473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101432k_si_006.cif
_cod_data_source_block           eu1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               4500326
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
Eu1 Eu 0.2500 0.2500 0.468408(19) 0.02311(7) Uani 1 2 d S
O1 O 0.19754(15) 0.15958(12) 0.3429(2) 0.0426(6) Uani 1 1 d .
O4 O 0.14386(14) 0.30597(11) 0.3508(2) 0.0343(6) Uani 1 1 d .
O3 O 0.96143(17) 0.03968(14) 0.4343(3) 0.0591(8) Uani 1 1 d .
H3A H 0.9855 0.0153 0.4848 0.089 Uiso 0.50 1 calc PR
O2 O 1.0361(2) 0.11784(16) 0.5192(3) 0.0694(9) Uani 1 1 d .
N1 N 0.10342(15) 0.35915(13) 0.3907(3) 0.0290(6) Uani 1 1 d .
C1 C 0.20427(19) 0.13590(16) 0.2280(3) 0.0281(7) Uani 1 1 d .
C2 C 0.1923(2) 0.06180(16) 0.2064(3) 0.0315(8) Uani 1 1 d .
C6 C 0.1412(3) -0.0457(2) 0.2683(5) 0.0586(12) Uani 1 1 d .
H6 H 0.1143 -0.0721 0.3284 0.070 Uiso 1 1 calc R
C7 C 0.1540(2) 0.02241(19) 0.2958(4) 0.0440(10) Uani 1 1 d .
H7 H 0.1365 0.0411 0.3748 0.053 Uiso 1 1 calc R
C3 C 0.2191(2) 0.03255(19) 0.0888(4) 0.0444(10) Uani 1 1 d .
H3 H 0.2445 0.0589 0.0267 0.053 Uiso 1 1 calc R
C4 C 0.2079(3) -0.0353(2) 0.0646(5) 0.0600(12) Uani 1 1 d .
H4 H 0.2275 -0.0549 -0.0120 0.072 Uiso 1 1 calc R
C5 C 0.1680(3) -0.0738(2) 0.1536(5) 0.0618(13) Uani 1 1 d .
H5 H 0.1592 -0.1192 0.1357 0.074 Uiso 1 1 calc R
C8 C 0.9847(3) 0.1006(2) 0.4454(4) 0.0472(11) Uani 1 1 d .
C9 C 0.9451(2) 0.1507(2) 0.3580(4) 0.0477(10) Uani 1 1 d .
C10 C 0.9811(3) 0.2099(2) 0.3214(4) 0.0572(12) Uani 1 1 d .
H10 H 1.0287 0.2195 0.3552 0.069 Uiso 1 1 calc R
C13 C 0.8386(3) 0.1830(3) 0.2243(7) 0.0932(19) Uani 1 1 d .
H13 H 0.7903 0.1744 0.1928 0.112 Uiso 1 1 calc R
C14 C 0.8731(3) 0.1378(2) 0.3084(5) 0.0672(14) Uani 1 1 d .
H14 H 0.8483 0.0983 0.3325 0.081 Uiso 1 1 calc R
C11 C 0.9473(3) 0.2547(3) 0.2354(5) 0.0712(13) Uani 1 1 d .
H11 H 0.9722 0.2939 0.2101 0.085 Uiso 1 1 calc R
C12 C 0.8759(3) 0.2410(3) 0.1868(6) 0.0885(17) Uani 1 1 d .
H12 H 0.8530 0.2711 0.1285 0.106 Uiso 1 1 calc R
C17 C 0.02103(19) 0.47020(16) 0.4761(3) 0.0298(8) Uani 1 1 d .
C15 C 0.0624(2) 0.35512(18) 0.5029(3) 0.0372(9) Uani 1 1 d .
H15 H 0.0614 0.3151 0.5513 0.045 Uiso 1 1 calc R
C19 C 0.1021(2) 0.41571(18) 0.3174(3) 0.0383(9) Uani 1 1 d .
H19 H 0.1292 0.4175 0.2382 0.046 Uiso 1 1 calc R
C18 C 0.0616(2) 0.47069(18) 0.3577(4) 0.0415(9) Uani 1 1 d .
H18 H 0.0612 0.5092 0.3049 0.050 Uiso 1 1 calc R
C16 C 0.0221(2) 0.41008(18) 0.5462(4) 0.0387(9) Uani 1 1 d .
H16 H -0.0053 0.4068 0.6249 0.046 Uiso 1 1 calc R
O6 O 0.13242(15) 0.21566(14) 0.5799(3) 0.0341(6) Uani 1 1 d .
O5 O 0.21970(15) 0.17027(12) 0.1281(2) 0.0425(7) Uani 1 1 d .
H6A H 0.132(2) 0.2139(19) 0.658(4) 0.038(12) Uiso 1 1 d .
H6B H 0.104(2) 0.1843(19) 0.553(4) 0.037(11) Uiso 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'
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
O5 Eu1 O5 92.20(13) 7_566 8_656
O5 Eu1 O1 142.19(9) 7_566 .
O5 Eu1 O1 86.85(9) 8_656 .
O5 Eu1 O1 86.85(9) 7_566 2
O5 Eu1 O1 142.19(9) 8_656 2
O1 Eu1 O1 115.98(12) . 2
O5 Eu1 O6 72.10(9) 7_566 2
O5 Eu1 O6 71.12(9) 8_656 2
O1 Eu1 O6 141.25(9) . 2
O1 Eu1 O6 72.69(9) 2 2
O5 Eu1 O6 71.12(9) 7_566 .
O5 Eu1 O6 72.10(9) 8_656 .
O1 Eu1 O6 72.69(9) . .
O1 Eu1 O6 141.25(9) 2 .
O6 Eu1 O6 125.88(14) 2 .
O5 Eu1 O4 81.35(8) 7_566 .
O5 Eu1 O4 144.13(9) 8_656 .
O1 Eu1 O4 77.72(8) . .
O1 Eu1 O4 73.03(9) 2 .
O6 Eu1 O4 137.30(8) 2 .
O6 Eu1 O4 72.43(8) . .
O5 Eu1 O4 144.13(9) 7_566 2
O5 Eu1 O4 81.35(8) 8_656 2
O1 Eu1 O4 73.03(9) . 2
O1 Eu1 O4 77.72(8) 2 2
O6 Eu1 O4 72.43(8) 2 2
O6 Eu1 O4 137.30(8) . 2
O4 Eu1 O4 123.17(10) . 2
C1 O1 Eu1 137.2(2) . .
N1 O4 Eu1 128.02(18) . .
O4 N1 C19 120.2(3) . .
O4 N1 C15 119.7(3) . .
C19 N1 C15 120.1(3) . .
O5 C1 O1 124.1(3) . .
O5 C1 C2 116.8(3) . .
O1 C1 C2 119.1(3) . .
C7 C2 C3 119.1(3) . .
C7 C2 C1 122.2(3) . .
C3 C2 C1 118.6(3) . .
C5 C6 C7 120.3(4) . .
C2 C7 C6 120.1(4) . .
C4 C3 C2 120.2(4) . .
C5 C4 C3 120.1(4) . .
C6 C5 C4 120.2(4) . .
O2 C8 O3 123.7(4) . .
O2 C8 C9 121.3(4) . .
O3 C8 C9 114.9(4) . .
C10 C9 C14 118.9(4) . .
C10 C9 C8 119.9(4) . .
C14 C9 C8 121.1(4) . .
C11 C10 C9 120.7(5) . .
C14 C13 C12 119.9(5) . .
C13 C14 C9 120.5(5) . .
C10 C11 C12 119.7(5) . .
C13 C12 C11 120.3(6) . .
C16 C17 C18 115.8(3) . .
C16 C17 C17 121.9(4) . 5_566
C18 C17 C17 122.3(4) . 5_566
N1 C15 C16 120.0(3) . .
N1 C19 C18 120.8(3) . .
C19 C18 C17 121.4(3) . .
C15 C16 C17 121.8(3) . .
C1 O5 Eu1 169.9(2) . 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O5 2.316(2) 7_566
Eu1 O5 2.316(2) 8_656
Eu1 O1 2.381(2) .
Eu1 O1 2.381(2) 2
Eu1 O6 2.464(3) 2
Eu1 O6 2.464(3) .
Eu1 O4 2.485(2) .
Eu1 O4 2.485(2) 2
O1 C1 1.253(4) .
O4 N1 1.336(3) .
O3 C8 1.281(4) .
O2 C8 1.224(5) .
N1 C19 1.341(4) .
N1 C15 1.345(4) .
C1 O5 1.244(4) .
C1 C2 1.499(4) .
C2 C7 1.371(5) .
C2 C3 1.400(5) .
C6 C5 1.367(6) .
C6 C7 1.396(5) .
C3 C4 1.380(5) .
C4 C5 1.372(6) .
C8 C9 1.501(6) .
C9 C10 1.385(6) .
C9 C14 1.394(6) .
C10 C11 1.377(7) .
C13 C14 1.375(7) .
C13 C12 1.379(7) .
C11 C12 1.384(7) .
C17 C16 1.384(5) .
C17 C18 1.392(5) .
C17 C17 1.477(6) 5_566
C15 C16 1.374(5) .
C19 C18 1.366(5) .
O5 Eu1 2.316(2) 7_565
