#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:27:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180340 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/09/7200902.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_7200902
loop_
_publ_author_name
'Yang, Qing-Feng'
'Yu, Yang'
'Song, Tian-You'
'Yu, Jie-Hui'
'Zhang, Xiao'
'Xu, Ji-Qing'
'Wang, Tie-Gang'
_publ_section_title
;
 2D and 3D networks of lanthanide with mixed dicarboxylate ligands:
 syntheses, crystal structures and photoluminescent properties
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1642
_journal_paper_doi               10.1039/b900522f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C18 H18 Eu2 O17'
_chemical_formula_sum            'C18 H18 Eu2 O17'
_chemical_formula_weight         810.24
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 110.895(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6326(12)
_cell_length_b                   6.0048(4)
_cell_length_c                   20.4684(17)
_cell_measurement_reflns_used    2176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.13
_cell_volume                     2254.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       ω
_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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6436
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.602
_exptl_absorpt_correction_T_max  0.5710
_exptl_absorpt_correction_T_min  0.3760
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.527
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2176
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0336
_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)+(0.0567P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                1941
_reflns_number_total             2176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900522f.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7200902
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2463(3) 0.4774(8) 0.5999(2) 0.0130(10) Uani 1 1 d . . .
C2 C 0.2969(3) 0.5312(8) 0.6724(3) 0.0152(10) Uani 1 1 d . . .
C3 C 0.2970(3) 0.3821(9) 0.7247(3) 0.0221(12) Uani 1 1 d . . .
H3 H 0.2681 0.2551 0.7129 0.027 Uiso 1 1 calc R . .
C4 C 0.3397(3) 0.4205(10) 0.7940(3) 0.0236(12) Uani 1 1 d . . .
H4 H 0.3396 0.3195 0.8284 0.028 Uiso 1 1 calc R . .
C5 C 0.3824(3) 0.6096(11) 0.8117(3) 0.0259(13) Uani 1 1 d . . .
H5 H 0.4104 0.6379 0.8582 0.031 Uiso 1 1 calc R . .
C6 C 0.3836(3) 0.7563(10) 0.7602(3) 0.0212(12) Uani 1 1 d . . .
H6 H 0.4131 0.8818 0.7727 0.025 Uiso 1 1 calc R . .
C7 C 0.3417(3) 0.7217(9) 0.6902(3) 0.0173(11) Uani 1 1 d . . .
C8 C 0.3467(3) 0.8779(8) 0.6357(3) 0.0152(10) Uani 1 1 d . . .
C9 C -0.0007(3) 0.3867(9) 0.5177(3) 0.0162(11) Uani 1 1 d . . .
Eu1 Eu 0.137337(12) 0.32964(4) 0.467693(12) 0.01198(13) Uani 1 1 d . . .
H1 H 0.136(4) -0.097(10) 0.545(4) 0.04(2) Uiso 1 1 d D . .
H2 H 0.193(5) -0.060(18) 0.575(3) 0.09(3) Uiso 1 1 d D . .
H7 H 0.045(5) -0.062(9) 0.405(5) 0.07(3) Uiso 1 1 d D . .
H8 H 0.037(4) 0.083(13) 0.345(4) 0.04(2) Uiso 1 1 d . . .
H9 H 0.033(4) 0.256(13) 0.268(4) 0.03(2) Uiso 1 1 d . . .
O1 O 0.18095(19) 0.5384(6) 0.5800(2) 0.0198(8) Uani 1 1 d . . .
O2 O 0.2680(2) 0.3546(6) 0.5610(2) 0.0162(8) Uani 1 1 d . . .
O3 O 0.3063(2) 0.8537(5) 0.5722(2) 0.0165(8) Uani 1 1 d . . .
O4 O 0.3930(2) 1.0361(6) 0.6531(2) 0.0255(9) Uani 1 1 d . . .
O5 O 0.0444(2) 0.2464(6) 0.5170(2) 0.0215(8) Uani 1 1 d . . .
O6 O -0.0488(2) 0.3689(6) 0.5455(2) 0.0217(9) Uani 1 1 d . . .
O7 O 0.1641(2) -0.0049(7) 0.5364(2) 0.0233(8) Uani 1 1 d D . .
O8 O 0.0574(2) 0.0562(7) 0.3898(2) 0.0279(10) Uani 1 1 d D . .
O9 O 0.0000 0.1989(12) 0.2500 0.0364(18) Uani 1 2 d S . .
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'
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
O1 C1 O2 120.1(4) . . ?
O1 C1 C2 119.9(5) . . ?
O2 C1 C2 119.8(4) . . ?
C3 C2 C7 119.5(5) . . ?
C3 C2 C1 116.2(5) . . ?
C7 C2 C1 124.3(5) . . ?
C4 C3 C2 120.9(5) . . ?
C3 C4 C5 119.6(5) . . ?
C6 C5 C4 119.9(5) . . ?
C5 C6 C7 121.8(5) . . ?
C6 C7 C2 118.2(5) . . ?
C6 C7 C8 120.4(5) . . ?
C2 C7 C8 121.3(5) . . ?
O3 C8 O4 119.7(5) . . ?
O3 C8 C7 120.8(5) . . ?
O4 C8 C7 119.4(5) . . ?
O3 C8 Eu1 60.2(3) . 7_566 ?
O4 C8 Eu1 59.5(3) . 7_566 ?
C7 C8 Eu1 177.6(4) . 7_566 ?
O5 C9 O6 127.1(5) . . ?
O5 C9 C9 117.7(6) . 5_566 ?
O6 C9 C9 115.2(6) . 5_566 ?
O7 Eu1 O2 74.46(13) . 7_556 ?
O7 Eu1 O8 76.93(14) . . ?
O2 Eu1 O8 84.47(14) 7_556 . ?
O7 Eu1 O5 67.94(13) . . ?
O2 Eu1 O5 139.95(12) 7_556 . ?
O8 Eu1 O5 74.27(15) . . ?
O7 Eu1 O6 132.79(14) . 5_566 ?
O2 Eu1 O6 152.71(13) 7_556 5_566 ?
O8 Eu1 O6 99.20(15) . 5_566 ?
O5 Eu1 O6 65.85(13) . 5_566 ?
O7 Eu1 O4 141.81(14) . 7_566 ?
O2 Eu1 O4 80.61(14) 7_556 7_566 ?
O8 Eu1 O4 72.22(14) . 7_566 ?
O5 Eu1 O4 122.37(14) . 7_566 ?
O6 Eu1 O4 74.94(14) 5_566 7_566 ?
O7 Eu1 O3 143.55(13) . 7_566 ?
O2 Eu1 O3 78.35(12) 7_556 7_566 ?
O8 Eu1 O3 124.16(14) . 7_566 ?
O5 Eu1 O3 141.56(13) . 7_566 ?
O6 Eu1 O3 77.30(12) 5_566 7_566 ?
O4 Eu1 O3 52.80(12) 7_566 7_566 ?
O7 Eu1 O1 87.08(13) . . ?
O2 Eu1 O1 114.55(12) 7_556 . ?
O8 Eu1 O1 151.05(15) . . ?
O5 Eu1 O1 77.41(14) . . ?
O6 Eu1 O1 74.16(13) 5_566 . ?
O4 Eu1 O1 130.03(13) 7_566 . ?
O3 Eu1 O1 82.57(13) 7_566 . ?
O7 Eu1 O2 70.46(12) . . ?
O2 Eu1 O2 63.93(14) 7_556 . ?
O8 Eu1 O2 139.23(13) . . ?
O5 Eu1 O2 113.38(13) . . ?
O6 Eu1 O2 120.82(12) 5_566 . ?
O4 Eu1 O2 122.73(13) 7_566 . ?
O3 Eu1 O2 76.01(12) 7_566 . ?
O1 Eu1 O2 50.76(12) . . ?
O7 Eu1 C8 153.04(15) . 7_566 ?
O2 Eu1 C8 78.68(14) 7_556 7_566 ?
O8 Eu1 C8 98.37(15) . 7_566 ?
O5 Eu1 C8 137.03(14) . 7_566 ?
O6 Eu1 C8 74.04(14) 5_566 7_566 ?
O4 Eu1 C8 26.47(13) 7_566 7_566 ?
O3 Eu1 C8 26.33(13) 7_566 7_566 ?
O1 Eu1 C8 106.42(14) . 7_566 ?
O2 Eu1 C8 99.74(13) . 7_566 ?
O7 Eu1 Eu1 69.12(9) . 7_556 ?
O2 Eu1 Eu1 33.32(9) 7_556 7_556 ?
O8 Eu1 Eu1 114.11(11) . 7_556 ?
O5 Eu1 Eu1 132.58(9) . 7_556 ?
O6 Eu1 Eu1 144.79(9) 5_566 7_556 ?
O4 Eu1 Eu1 103.78(10) 7_566 7_556 ?
O3 Eu1 Eu1 74.79(8) 7_566 7_556 ?
O1 Eu1 Eu1 81.30(8) . 7_556 ?
O2 Eu1 Eu1 30.61(8) . 7_556 ?
C8 Eu1 Eu1 89.55(10) 7_566 7_556 ?
C1 O1 Eu1 97.3(3) . . ?
C1 O2 Eu1 152.0(3) . 7_556 ?
C1 O2 Eu1 91.8(3) . . ?
Eu1 O2 Eu1 116.07(14) 7_556 . ?
C8 O3 Eu1 93.4(3) . 7_566 ?
C8 O4 Eu1 94.0(3) . 7_566 ?
C9 O5 Eu1 121.0(3) . . ?
C9 O6 Eu1 119.9(3) . 5_566 ?
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
C1 O1 1.254(6) . ?
C1 O2 1.265(6) . ?
C1 C2 1.498(7) . ?
C2 C3 1.394(8) . ?
C2 C7 1.410(7) . ?
C3 C4 1.385(8) . ?
C4 C5 1.381(9) . ?
C5 C6 1.379(9) . ?
C6 C7 1.390(8) . ?
C7 C8 1.489(8) . ?
C8 O3 1.267(6) . ?
C8 O4 1.274(6) . ?
C8 Eu1 2.851(5) 7_566 ?
C9 O5 1.226(7) . ?
C9 O6 1.268(7) . ?
C9 C9 1.548(10) 5_566 ?
Eu1 O7 2.401(4) . ?
Eu1 O2 2.409(4) 7_556 ?
Eu1 O8 2.432(4) . ?
Eu1 O5 2.432(4) . ?
Eu1 O6 2.457(4) 5_566 ?
Eu1 O4 2.463(4) 7_566 ?
Eu1 O3 2.480(4) 7_566 ?
Eu1 O1 2.487(4) . ?
Eu1 O2 2.599(4) . ?
Eu1 C8 2.851(5) 7_566 ?
Eu1 Eu1 4.2497(5) 7_556 ?
O2 Eu1 2.409(4) 7_556 ?
O3 Eu1 2.480(4) 7_566 ?
O4 Eu1 2.463(4) 7_566 ?
O6 Eu1 2.457(4) 5_566 ?
