#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179247 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316750.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_4316750
loop_
_publ_author_name
'Svetlana V. Eliseeva'
'Dmitry N. Pleshkov'
'Konstantin A. Lyssenko'
'Leonid S. Lepnev'
'Jean-Claude G. Bünzli'
'Natalia P. Kuzmina'
_publ_section_title
;
 Highly Luminescent and Triboluminescent Coordination Polymers Assembled
 from Lanthanide β-Diketonates and Aromatic Bidentate O-Donor Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9300
_journal_page_last               9311
_journal_paper_doi               10.1021/ic100974e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C25 H13 Eu F18 O10'
_chemical_formula_weight         967.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 106.0100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1167(3)
_cell_length_b                   17.5349(6)
_cell_length_c                   10.8110(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1661.22(10)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX2 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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21587
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  0.470
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(5)
_refine_ls_extinction_coef       0.00150(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9597
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0080P)²+0.2475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                9336
_reflns_number_total             9597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100974e_si_003_5.cif
_cod_data_source_block           euhfa3_dmtph
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4316750
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 -0.706280(8) 0.003760(8) -0.312749(7) 0.01212(3) Uani 1 1 d . . .
O1 O -0.52416(14) 0.00578(15) -0.43501(11) 0.0196(2) Uani 1 1 d . . .
O2 O -0.35450(18) 0.05733(10) -0.52354(15) 0.0234(3) Uani 1 1 d . . .
O3 O -0.86346(19) -0.14748(9) -1.04212(14) 0.0203(3) Uani 1 1 d . . .
O4 O -0.76665(19) -0.05387(9) -1.13391(14) 0.0209(3) Uani 1 1 d . . .
O5 O -0.82279(17) 0.06701(9) -0.50864(14) 0.0201(3) Uani 1 1 d . . .
O6 O -0.93844(18) -0.05956(9) -0.41576(14) 0.0192(3) Uani 1 1 d . . .
O7 O -0.57417(17) 0.11919(9) -0.24355(16) 0.0196(3) Uani 1 1 d . . .
O8 O -0.87251(17) 0.08813(9) -0.24149(16) 0.0203(3) Uani 1 1 d . . .
O9 O -0.47019(17) -0.02618(9) -0.15725(14) 0.0193(3) Uani 1 1 d . . .
O10 O -0.64394(19) -0.12560(9) -0.34305(16) 0.0222(3) Uani 1 1 d . . .
C1 C -0.6026(2) 0.0007(2) -0.89068(16) 0.0182(3) Uani 1 1 d . . .
H1A H -0.5804 0.0226 -0.9639 0.022 Uiso 1 1 calc R . .
C2 C -0.7114(2) -0.05659(12) -0.90618(19) 0.0148(4) Uani 1 1 d . . .
C3 C -0.7475(2) -0.08836(12) -0.79959(19) 0.0160(4) Uani 1 1 d . . .
H3A H -0.8224 -0.1273 -0.8109 0.019 Uiso 1 1 calc R . .
C4 C -0.6728(2) -0.06235(12) -0.6772(2) 0.0170(4) Uani 1 1 d . . .
H4A H -0.6971 -0.0832 -0.6041 0.020 Uiso 1 1 calc R . .
C5 C -0.5621(2) -0.00559(15) -0.66165(18) 0.0158(4) Uani 1 1 d . . .
C6 C -0.5261(3) 0.02609(12) -0.7681(2) 0.0192(4) Uani 1 1 d . . .
H6A H -0.4502 0.0646 -0.7568 0.023 Uiso 1 1 calc R . .
C7 C -0.4813(2) 0.01913(10) -0.5305(2) 0.0172(5) Uani 1 1 d . . .
C8 C -0.2675(3) 0.08263(16) -0.3957(2) 0.0289(5) Uani 1 1 d . . .
H8A H -0.1780 0.1115 -0.4024 0.043 Uiso 1 1 calc R . .
H8B H -0.2342 0.0381 -0.3402 0.043 Uiso 1 1 calc R . .
H8C H -0.3319 0.1152 -0.3587 0.043 Uiso 1 1 calc R . .
C9 C -0.7830(2) -0.08525(12) -1.0377(2) 0.0167(4) Uani 1 1 d . . .
C10 C -0.9334(3) -0.17839(15) -1.1697(2) 0.0285(5) Uani 1 1 d . . .
H10A H -0.9926 -0.2240 -1.1623 0.043 Uiso 1 1 calc R . .
H10B H -0.8536 -0.1920 -1.2107 0.043 Uiso 1 1 calc R . .
H10C H -1.0011 -0.1401 -1.2221 0.043 Uiso 1 1 calc R . .
C11 C -0.9606(3) 0.11824(16) -0.7070(3) 0.0344(6) Uani 1 1 d . . .
C12 C -0.9397(3) 0.05701(13) -0.6011(2) 0.0207(4) Uani 1 1 d . . .
C13 C -1.0463(2) -0.0015(2) -0.61818(18) 0.0222(4) Uani 1 1 d . . .
H13A H -1.1265 -0.0044 -0.6957 0.027 Uiso 1 1 calc R . .
C14 C -1.0361(2) -0.05531(13) -0.5231(2) 0.0189(4) Uani 1 1 d . . .
C15 C -1.1565(3) -0.11932(15) -0.5459(2) 0.0292(5) Uani 1 1 d . . .
C16 C -0.4543(3) 0.22756(16) -0.1329(3) 0.0389(7) Uani 1 1 d . . .
C17 C -0.5934(2) 0.17453(12) -0.1764(2) 0.0210(4) Uani 1 1 d . . .
C18 C -0.7214(3) 0.19157(13) -0.1358(2) 0.0245(5) Uani 1 1 d . . .
H18A H -0.7196 0.2340 -0.0808 0.029 Uiso 1 1 calc R . .
C19 C -0.8525(2) 0.14693(12) -0.1752(2) 0.0184(4) Uani 1 1 d . . .
C20 C -0.9929(3) 0.17574(14) -0.1360(3) 0.0262(5) Uani 1 1 d . . .
C21 C -0.2360(3) -0.06930(15) -0.0271(3) 0.0296(5) Uani 1 1 d . . .
C22 C -0.3840(2) -0.08286(13) -0.1352(2) 0.0207(4) Uani 1 1 d . . .
C23 C -0.4033(3) -0.15274(14) -0.1971(2) 0.0270(5) Uani 1 1 d . . .
H23A H -0.3265 -0.1906 -0.1712 0.032 Uiso 1 1 calc R . .
C24 C -0.5333(3) -0.16847(13) -0.2966(2) 0.0241(5) Uani 1 1 d . . .
C25 C -0.5511(4) -0.24775(15) -0.3584(3) 0.0405(7) Uani 1 1 d . . .
F1 F -0.9289(5) 0.18584(13) -0.6566(3) 0.1175(15) Uani 1 1 d . . .
F2 F -0.8666(3) 0.1089(2) -0.7743(3) 0.1094(14) Uani 1 1 d . . .
F3 F -1.0984(2) 0.12249(13) -0.7822(2) 0.0575(6) Uani 1 1 d . . .
F4 F -1.0894(2) -0.18677(9) -0.5343(2) 0.0548(6) Uani 1 1 d . . .
F5 F -1.2564(2) -0.11617(11) -0.66115(17) 0.0455(5) Uani 1 1 d . . .
F6 F -1.2349(2) -0.11538(12) -0.45910(18) 0.0475(5) Uani 1 1 d . . .
F7 F -0.3442(2) 0.19339(14) -0.0436(3) 0.0734(8) Uani 1 1 d . . .
F8 F -0.3964(3) 0.24365(12) -0.2273(3) 0.0701(8) Uani 1 1 d . . .
F9 F -0.4869(2) 0.29298(10) -0.0833(2) 0.0564(6) Uani 1 1 d . . .
F10 F -1.07276(19) 0.22413(11) -0.2233(2) 0.0478(5) Uani 1 1 d . . .
F11 F -1.08590(18) 0.11927(9) -0.12684(17) 0.0365(4) Uani 1 1 d . . .
F12 F -0.95416(19) 0.21184(11) -0.02280(18) 0.0455(5) Uani 1 1 d . . .
F13 F -0.2587(2) -0.02443(15) 0.06357(18) 0.0710(8) Uani 1 1 d . . .
F14 F -0.13156(18) -0.03598(10) -0.07386(18) 0.0436(4) Uani 1 1 d . . .
F15 F -0.1726(2) -0.13381(11) 0.0290(2) 0.0507(5) Uani 1 1 d . . .
F16 F -0.4284(3) -0.29121(11) -0.3189(3) 0.0707(7) Uani 1 1 d . . .
F17 F -0.6645(3) -0.28514(11) -0.3328(3) 0.0716(7) Uani 1 1 d . . .
F18 F -0.5813(4) -0.24289(13) -0.4841(2) 0.0846(9) Uani 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O5 Eu1 O7 86.89(5) . . ?
O5 Eu1 O4 141.22(6) . 1_556 ?
O7 Eu1 O4 108.54(5) . 1_556 ?
O5 Eu1 O6 71.21(5) . . ?
O7 Eu1 O6 148.92(6) . . ?
O4 Eu1 O6 78.84(5) 1_556 . ?
O5 Eu1 O10 112.85(6) . . ?
O7 Eu1 O10 137.48(5) . . ?
O4 Eu1 O10 79.90(6) 1_556 . ?
O6 Eu1 O10 72.92(6) . . ?
O5 Eu1 O1 72.97(6) . . ?
O7 Eu1 O1 77.98(7) . . ?
O4 Eu1 O1 143.90(6) 1_556 . ?
O6 Eu1 O1 114.35(6) . . ?
O10 Eu1 O1 73.13(7) . . ?
O5 Eu1 O8 80.24(6) . . ?
O7 Eu1 O8 71.45(5) . . ?
O4 Eu1 O8 72.04(6) 1_556 . ?
O6 Eu1 O8 83.02(5) . . ?
O10 Eu1 O8 146.02(6) . . ?
O1 Eu1 O8 140.09(7) . . ?
O5 Eu1 O9 145.61(5) . . ?
O7 Eu1 O9 71.66(5) . . ?
O4 Eu1 O9 72.59(5) 1_556 . ?
O6 Eu1 O9 137.55(5) . . ?
O10 Eu1 O9 71.68(5) . . ?
O1 Eu1 O9 76.39(5) . . ?
O8 Eu1 O9 115.84(5) . . ?
C7 O1 Eu1 154.40(14) . . ?
C7 O2 C8 116.56(17) . . ?
C9 O3 C10 116.08(17) . . ?
C9 O4 Eu1 173.77(16) . 1_554 ?
C12 O5 Eu1 136.00(14) . . ?
C14 O6 Eu1 135.91(14) . . ?
C17 O7 Eu1 134.79(14) . . ?
C19 O8 Eu1 134.02(14) . . ?
C22 O9 Eu1 134.82(15) . . ?
C24 O10 Eu1 135.69(15) . . ?
C6 C1 C2 120.00(19) . . ?
C1 C2 C3 120.75(18) . . ?
C1 C2 C9 118.19(17) . . ?
C3 C2 C9 121.01(19) . . ?
C4 C3 C2 119.32(19) . . ?
C3 C4 C5 119.86(18) . . ?
C4 C5 C6 120.78(18) . . ?
C4 C5 C7 118.66(17) . . ?
C6 C5 C7 120.5(2) . . ?
C1 C6 C5 119.3(2) . . ?
O1 C7 O2 121.83(19) . . ?
O1 C7 C5 124.43(19) . . ?
O2 C7 C5 113.73(17) . . ?
O4 C9 O3 122.92(19) . . ?
O4 C9 C2 122.71(19) . . ?
O3 C9 C2 114.36(17) . . ?
F2 C11 F3 109.7(3) . . ?
F2 C11 F1 104.4(3) . . ?
F3 C11 F1 105.9(3) . . ?
F2 C11 C12 111.7(2) . . ?
F3 C11 C12 113.9(2) . . ?
F1 C11 C12 110.8(2) . . ?
O5 C12 C13 128.1(2) . . ?
O5 C12 C11 113.4(2) . . ?
C13 C12 C11 118.5(2) . . ?
C14 C13 C12 120.34(18) . . ?
O6 C14 C13 127.9(2) . . ?
O6 C14 C15 113.4(2) . . ?
C13 C14 C15 118.7(2) . . ?
F4 C15 F5 107.8(2) . . ?
F4 C15 F6 107.7(2) . . ?
F5 C15 F6 107.3(2) . . ?
F4 C15 C14 110.3(2) . . ?
F5 C15 C14 113.2(2) . . ?
F6 C15 C14 110.3(2) . . ?
F8 C16 F7 106.2(3) . . ?
F8 C16 F9 108.2(3) . . ?
F7 C16 F9 107.6(3) . . ?
F8 C16 C17 111.8(2) . . ?
F7 C16 C17 110.1(2) . . ?
F9 C16 C17 112.7(2) . . ?
O7 C17 C18 127.9(2) . . ?
O7 C17 C16 114.18(19) . . ?
C18 C17 C16 117.90(19) . . ?
C17 C18 C19 120.5(2) . . ?
O8 C19 C18 128.4(2) . . ?
O8 C19 C20 115.51(19) . . ?
C18 C19 C20 116.09(19) . . ?
F11 C20 F10 107.1(2) . . ?
F11 C20 F12 107.4(2) . . ?
F10 C20 F12 107.6(2) . . ?
F11 C20 C19 111.89(19) . . ?
F10 C20 C19 110.4(2) . . ?
F12 C20 C19 112.2(2) . . ?
F13 C21 F14 107.2(2) . . ?
F13 C21 F15 107.7(2) . . ?
F14 C21 F15 106.2(2) . . ?
F13 C21 C22 111.8(2) . . ?
F14 C21 C22 110.4(2) . . ?
F15 C21 C22 113.1(2) . . ?
O9 C22 C23 128.5(2) . . ?
O9 C22 C21 113.3(2) . . ?
C23 C22 C21 118.1(2) . . ?
C22 C23 C24 121.1(2) . . ?
O10 C24 C23 127.9(2) . . ?
O10 C24 C25 113.3(2) . . ?
C23 C24 C25 118.9(2) . . ?
F18 C25 F17 107.3(3) . . ?
F18 C25 F16 106.8(3) . . ?
F17 C25 F16 106.7(3) . . ?
F18 C25 C24 111.1(2) . . ?
F17 C25 C24 110.8(2) . . ?
F16 C25 C24 113.8(3) . . ?
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 O5 2.3670(15) . ?
Eu1 O7 2.3685(15) . ?
Eu1 O4 2.3768(15) 1_556 ?
Eu1 O6 2.3775(15) . ?
Eu1 O10 2.3829(16) . ?
Eu1 O1 2.3907(12) . ?
Eu1 O8 2.3922(15) . ?
Eu1 O9 2.3955(15) . ?
O1 C7 1.223(2) . ?
O2 C7 1.320(3) . ?
O2 C8 1.460(3) . ?
O3 C9 1.308(3) . ?
O3 C10 1.456(3) . ?
O4 C9 1.221(3) . ?
O4 Eu1 2.3768(15) 1_554 ?
O5 C12 1.256(3) . ?
O6 C14 1.255(3) . ?
O7 C17 1.253(3) . ?
O8 C19 1.240(3) . ?
O9 C22 1.248(3) . ?
O10 C24 1.247(3) . ?
C1 C6 1.390(3) . ?
C1 C2 1.390(4) . ?
C2 C3 1.399(3) . ?
C2 C9 1.479(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.395(3) . ?
C5 C6 1.396(3) . ?
C5 C7 1.471(3) . ?
C11 F2 1.278(4) . ?
C11 F3 1.297(3) . ?
C11 F1 1.303(4) . ?
C11 C12 1.542(3) . ?
C12 C13 1.389(4) . ?
C13 C14 1.380(4) . ?
C14 C15 1.542(3) . ?
C15 F4 1.321(3) . ?
C15 F5 1.327(3) . ?
C15 F6 1.328(3) . ?
C16 F8 1.302(4) . ?
C16 F7 1.329(4) . ?
C16 F9 1.334(3) . ?
C16 C17 1.538(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.393(3) . ?
C19 C20 1.540(3) . ?
C20 F11 1.325(3) . ?
C20 F10 1.327(3) . ?
C20 F12 1.336(3) . ?
C21 F13 1.317(3) . ?
C21 F14 1.330(3) . ?
C21 F15 1.337(3) . ?
C21 C22 1.540(3) . ?
C22 C23 1.384(3) . ?
C23 C24 1.391(4) . ?
C24 C25 1.532(3) . ?
C25 F18 1.313(4) . ?
C25 F17 1.317(4) . ?
C25 F16 1.323(4) . ?
