#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:21:14 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180423 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/92/7209273.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_7209273
loop_
_publ_author_name
'Wang, Ping'
'Fan, Rui-Qing'
'Liu, Xin-Rong'
'Wang, Li-Yuan'
'Yang, Yu-Lin'
'Cao, Wen-Wu'
'Yang, Bin'
'Hasi, WuLiJi'
'Su, Qing'
'Mu, Ying'
_publ_section_title
;
 Two-/three-dimensional open lanthanide--organic frameworks containing
 rigid/flexible dicarboxylate ligands: synthesis, crystal structure and
 photoluminescent properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1931
_journal_paper_doi               10.1039/c3ce26684b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C6 H15 Eu O13'
_chemical_formula_weight         447.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6661(19)
_cell_length_b                   11.737(2)
_cell_length_c                   12.315(3)
_cell_measurement_reflns_used    13151
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.04
_cell_volume                     1379.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13151
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.612
_exptl_absorpt_correction_T_max  0.6556
_exptl_absorpt_correction_T_min  0.3690
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+6.9431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                2852
_reflns_number_total             3144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26684b.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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1379.1(5)
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7209273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Eu1 Eu 0.21385(2) 0.984423(16) 0.330927(16) 0.01416(9) Uani 1 1 d .
O1 O 0.3159(4) 1.1049(3) 0.2000(3) 0.0257(7) Uani 1 1 d .
O2 O 0.1403(4) 0.7845(3) 0.3442(3) 0.0247(7) Uani 1 1 d .
O3 O 0.1345(3) 1.1803(3) 0.3278(3) 0.0208(6) Uani 1 1 d .
O4 O 0.3077(3) 0.8590(3) 0.2056(3) 0.0215(6) Uani 1 1 d .
O5 O -0.0341(4) 0.9860(3) 0.3572(3) 0.0226(7) Uani 1 1 d .
O6 O 0.1817(4) 0.9874(3) 0.5223(3) 0.0256(7) Uani 1 1 d .
O7 O 0.3984(3) 1.1091(3) 0.4329(3) 0.0303(8) Uani 1 1 d .
O8 O 0.4160(3) 0.8820(3) 0.4338(3) 0.0257(7) Uani 1 1 d .
O9 O 0.0480(4) 0.9769(3) 0.1543(3) 0.0308(8) Uani 1 1 d .
H9A H -0.0296 1.0069 0.1629 0.046 Uiso 1 1 d R
H9B H 0.0823 1.0133 0.1052 0.046 Uiso 1 1 d R
H9C H 0.0345 0.9079 0.1344 0.046 Uiso 1 1 d R
O10 O -0.1969(10) 0.7540(9) 0.1669(8) 0.136(3) Uani 1 1 d .
H10A H -0.1300 0.7556 0.1336 0.204 Uiso 1 1 calc R
C1 C 0.3010(4) 1.2100(4) 0.2054(4) 0.0190(8) Uani 1 1 d .
C2 C 0.1998(4) 1.2539(3) 0.2828(3) 0.0161(8) Uani 1 1 d .
C3 C -0.0629(5) 0.9996(3) 0.4529(4) 0.0181(8) Uani 1 1 d .
C4 C 0.4950(4) 1.0654(4) 0.4999(3) 0.0191(8) Uani 1 1 d .
C5 C -0.3500(8) 0.8778(9) 0.2546(6) 0.071(3) Uani 1 1 d .
H5A H -0.3669 0.9561 0.2707 0.107 Uiso 1 1 calc R
H5B H -0.3291 0.8357 0.3221 0.107 Uiso 1 1 calc R
H5C H -0.4320 0.8464 0.2104 0.107 Uiso 1 1 calc R
C6 C -0.2328(5) 0.8707(4) 0.1954(4) 0.0275(10) Uani 1 1 d .
H6A H -0.1515 0.9050 0.2398 0.033 Uiso 1 1 calc R
H6B H -0.2544 0.9148 0.1282 0.033 Uiso 1 1 calc R
OW1 O 0.4151(7) 0.7824(4) -0.0316(4) 0.0660(15) Uani 1 1 d .
HW1A H 0.5033 0.7733 -0.0161 0.099 Uiso 1 1 d R
HW1B H 0.3757 0.7181 -0.0455 0.099 Uiso 1 1 d R
OW2 O 0.0838(6) 0.8412(4) -0.0322(4) 0.0555(12) Uani 1 1 d .
HW2A H -0.0042 0.8485 -0.0517 0.083 Uiso 1 1 d R
HW2B H 0.1264 0.8785 -0.0760 0.083 Uiso 1 1 d R
OW3 O 0.3261(8) 1.0067(5) -0.0076(5) 0.0715(18) Uani 1 1 d .
HW3A H 0.3771 1.0434 0.0433 0.107 Uiso 1 1 d R
HW3B H 0.3652 0.9436 -0.0180 0.107 Uiso 1 1 d R
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
O4 Eu1 O3 136.02(10) . .
O4 Eu1 O6 138.59(11) . .
O3 Eu1 O6 84.97(11) . .
O4 Eu1 O8 71.50(11) . .
O3 Eu1 O8 133.97(11) . .
O6 Eu1 O8 73.87(11) . .
O4 Eu1 O2 66.66(10) . .
O3 Eu1 O2 144.15(11) . .
O6 Eu1 O2 82.29(11) . .
O8 Eu1 O2 73.43(11) . .
O4 Eu1 O1 72.58(11) . .
O3 Eu1 O1 66.70(10) . .
O6 Eu1 O1 138.92(11) . .
O8 Eu1 O1 104.38(12) . .
O2 Eu1 O1 137.65(10) . .
O4 Eu1 O5 124.13(11) . .
O3 Eu1 O5 71.53(10) . .
O6 Eu1 O5 66.06(11) . .
O8 Eu1 O5 129.97(11) . .
O2 Eu1 O5 72.67(11) . .
O1 Eu1 O5 125.45(11) . .
O4 Eu1 O7 111.67(12) . .
O3 Eu1 O7 69.46(11) . .
O6 Eu1 O7 72.21(12) . .
O8 Eu1 O7 65.31(11) . .
O2 Eu1 O7 135.90(11) . .
O1 Eu1 O7 70.29(12) . .
O5 Eu1 O7 124.19(11) . .
O4 Eu1 O9 71.01(12) . .
O3 Eu1 O9 82.06(11) . .
O6 Eu1 O9 133.22(12) . .
O8 Eu1 O9 141.12(11) . .
O2 Eu1 O9 82.64(12) . .
O1 Eu1 O9 73.63(12) . .
O5 Eu1 O9 67.19(12) . .
O7 Eu1 O9 140.52(12) . .
O4 Eu1 C2 119.42(10) . .
O3 Eu1 C2 19.92(10) . .
O6 Eu1 C2 99.01(11) . .
O8 Eu1 C2 125.52(11) . .
O2 Eu1 C2 160.75(11) . .
O1 Eu1 C2 47.59(10) . .
O5 Eu1 C2 90.19(10) . .
O7 Eu1 C2 61.30(11) . .
O9 Eu1 C2 82.63(11) . .
O4 Eu1 C2 19.62(10) . 2_545
O3 Eu1 C2 153.48(10) . 2_545
O6 Eu1 C2 121.17(11) . 2_545
O8 Eu1 C2 64.78(10) . 2_545
O2 Eu1 C2 47.65(10) . 2_545
O1 Eu1 C2 92.19(10) . 2_545
O5 Eu1 C2 112.87(10) . 2_545
O7 Eu1 C2 119.97(11) . 2_545
O9 Eu1 C2 76.42(11) . 2_545
C2 Eu1 C2 138.83(3) . 2_545
O4 Eu1 C3 145.69(10) . 3_576
O3 Eu1 C3 76.99(10) . 3_576
O6 Eu1 C3 19.32(12) . 3_576
O8 Eu1 C3 91.73(11) . 3_576
O2 Eu1 C3 80.09(10) . 3_576
O1 Eu1 C3 141.64(10) . 3_576
O5 Eu1 C3 46.94(11) . 3_576
O7 Eu1 C3 86.11(12) . 3_576
O9 Eu1 C3 114.12(12) . 3_576
C2 Eu1 C3 94.76(10) . 3_576
C2 Eu1 C3 126.08(10) 2_545 3_576
C1 O1 Eu1 118.1(3) . .
C1 O2 Eu1 118.3(3) 2_545 .
C2 O3 Eu1 118.8(3) . .
C2 O4 Eu1 119.8(3) 2_545 .
C3 O5 Eu1 119.2(3) . .
C3 O6 Eu1 120.5(3) 3_576 .
C4 O7 Eu1 119.4(3) . .
C4 O8 Eu1 120.0(3) 3_676 .
Eu1 O9 H9A 109.5 . .
Eu1 O9 H9B 109.5 . .
H9A O9 H9B 109.5 . .
Eu1 O9 H9C 109.4 . .
H9A O9 H9C 109.5 . .
H9B O9 H9C 109.5 . .
C6 O10 H10A 109.5 . .
O1 C1 O2 126.9(4) . 2
O1 C1 C2 116.7(4) . .
O2 C1 C2 116.4(4) 2 .
O1 C1 Eu1 42.1(2) . .
O2 C1 Eu1 166.9(3) 2 .
C2 C1 Eu1 75.0(2) . .
O1 C1 Eu1 167.7(3) . 2
O2 C1 Eu1 41.9(2) 2 2
C2 C1 Eu1 74.8(2) . 2
Eu1 C1 Eu1 149.84(14) . 2
O4 C2 O3 126.2(4) 2 .
O4 C2 C1 116.8(4) 2 .
O3 C2 C1 116.9(4) . .
O4 C2 Eu1 162.6(3) 2 .
O3 C2 Eu1 41.3(2) . .
C1 C2 Eu1 77.0(2) . .
O4 C2 Eu1 40.6(2) 2 2
O3 C2 Eu1 163.4(3) . 2
C1 C2 Eu1 77.3(2) . 2
Eu1 C2 Eu1 154.24(14) . 2
O6 C3 O5 126.5(4) 3_576 .
O6 C3 C3 117.6(5) 3_576 3_576
O5 C3 C3 115.9(5) . 3_576
O6 C3 Eu1 40.2(2) 3_576 3_576
O5 C3 Eu1 165.8(3) . 3_576
C3 C3 Eu1 77.7(3) 3_576 3_576
O8 C4 O7 126.2(4) 3_676 .
O8 C4 C4 117.1(4) 3_676 3_676
O7 C4 C4 116.7(5) . 3_676
C6 C5 H5A 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C6 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C5 C6 O10 114.1(7) . .
C5 C6 H6A 108.7 . .
O10 C6 H6A 108.7 . .
C5 C6 H6B 108.7 . .
O10 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
HW1A OW1 HW1B 109.5 . .
HW2A OW2 HW2B 109.5 . .
HW3A OW3 HW3B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O4 2.413(3) .
Eu1 O3 2.422(3) .
Eu1 O6 2.426(3) .
Eu1 O8 2.464(3) .
Eu1 O2 2.465(3) .
Eu1 O1 2.467(3) .
Eu1 O5 2.469(3) .
Eu1 O7 2.486(3) .
Eu1 O9 2.488(4) .
Eu1 C2 3.217(4) .
Eu1 C2 3.218(4) 2_545
Eu1 C3 3.240(4) 3_576
O1 C1 1.245(5) .
O2 C1 1.253(5) 2_545
O3 C2 1.251(5) .
O4 C2 1.244(5) 2_545
O5 C3 1.264(6) .
O6 C3 1.244(6) 3_576
O7 C4 1.252(5) .
O8 C4 1.250(5) 3_676
O9 H9A 0.8500 .
O9 H9B 0.8500 .
O9 H9C 0.8500 .
O10 C6 1.469(11) .
O10 H10A 0.8200 .
C1 O2 1.253(5) 2
C1 C2 1.560(6) .
C1 Eu1 3.252(4) 2
C2 O4 1.244(5) 2
C2 Eu1 3.218(4) 2
C3 O6 1.244(6) 3_576
C3 C3 1.540(9) 3_576
C3 Eu1 3.240(4) 3_576
C4 O8 1.250(5) 3_676
C4 C4 1.538(9) 3_676
C5 C6 1.446(8) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
OW1 HW1A 0.8501 .
OW1 HW1B 0.8500 .
OW2 HW2A 0.8500 .
OW2 HW2B 0.8501 .
OW3 HW3A 0.8500 .
OW3 HW3B 0.8500 .
