#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:59:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179550 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501958.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_4501958
loop_
_publ_author_name
'Xu, Hai-Bing'
'Li, Jia'
'Zhang, Li-Yi'
'Huang, Xin'
'Li, Bing'
'Chen, Zhong-Ning'
_publ_section_title
;
 Structures and Photophysical Properties of Homo- and Heteronuclear
 Lanthanide(III) Complexes with Bridging 2-Methyl-8-hydroxylquinoline
 (HMq) in the μ-Phenol Mode
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4101
_journal_paper_doi               10.1021/cg100778w
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C25 H12 Eu F18 N O7'
_chemical_formula_weight         932.32
_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                105.396(2)
_cell_angle_beta                 111.867(4)
_cell_angle_gamma                106.23
_cell_formula_units_Z            2
_cell_length_a                   12.153(5)
_cell_length_b                   12.769(5)
_cell_length_c                   12.973(5)
_cell_measurement_reflns_used    4129
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.0557
_cell_volume                     1632.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD_Profile_fitting
_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    0.0367
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13828
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         7175
_exptl_absorpt_coefficient_mu    2.067
_exptl_absorpt_correction_T_max  0.8200
_exptl_absorpt_correction_T_min  0.7896
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7175
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0387
_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)+(0.0748P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                6147
_reflns_number_total             7175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100778w_si_001.cif
_cod_data_source_block           y
_cod_original_cell_volume        1632.4(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501958
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 0.905467(18) 0.859821(16) 0.842471(16) 0.03906(9) Uani 1 1 d . . .
F1 F 1.1976(9) 0.9990(5) 0.6586(6) 0.191(4) Uani 1 1 d . . .
F2 F 1.0138(7) 0.8756(9) 0.5282(6) 0.184(3) Uani 1 1 d . . .
F3 F 1.1611(7) 0.8240(6) 0.5593(5) 0.155(2) Uani 1 1 d . . .
F4 F 1.2673(6) 0.7135(6) 0.9850(6) 0.149(2) Uani 1 1 d . . .
F5 F 1.2268(7) 0.6156(6) 0.8093(7) 0.158(3) Uani 1 1 d . . .
F6 F 1.0889(6) 0.5703(5) 0.8718(7) 0.151(2) Uani 1 1 d . . .
F7 F 0.735(2) 0.3918(11) 0.4814(14) 0.148(5) Uani 0.50 1 d PDU A 1
F8 F 0.8226(19) 0.5518(13) 0.4654(15) 0.157(6) Uani 0.50 1 d PDU A 1
F9 F 0.6218(16) 0.473(2) 0.4129(12) 0.199(7) Uani 0.50 1 d PDU A 1
F7' F 0.719(2) 0.5533(13) 0.4229(11) 0.167(6) Uani 0.50 1 d PDU A 2
F8' F 0.6359(19) 0.3972(13) 0.4365(13) 0.173(7) Uani 0.50 1 d PDU A 2
F9' F 0.8453(16) 0.480(2) 0.5168(13) 0.196(6) Uani 0.50 1 d PDU A 2
F10 F 0.7506(8) 0.5299(5) 0.9602(5) 0.177(3) Uani 1 1 d . A .
F11 F 0.6190(7) 0.3890(4) 0.7935(5) 0.164(3) Uani 1 1 d . A .
F12 F 0.5804(8) 0.5339(7) 0.8673(8) 0.187(4) Uani 1 1 d . A .
F13 F 0.6107(6) 0.9859(6) 0.9722(6) 0.137(2) Uani 1 1 d . . .
F14 F 0.4609(5) 0.8214(6) 0.8432(6) 0.156(3) Uani 1 1 d . . .
F15 F 0.4716(8) 0.9735(9) 0.8099(8) 0.212(4) Uani 1 1 d . . .
F16 F 0.4863(5) 0.8376(7) 0.4351(5) 0.167(3) Uani 1 1 d . . .
F17 F 0.6571(9) 0.9853(6) 0.4979(5) 0.187(3) Uani 1 1 d . . .
F18 F 0.6449(8) 0.8144(8) 0.4308(4) 0.192(4) Uani 1 1 d . . .
O1 O 1.0431(3) 0.9139(3) 0.7562(3) 0.0528(7) Uani 1 1 d . . .
O2 O 1.0595(4) 0.7755(3) 0.8868(3) 0.0587(8) Uani 1 1 d . . .
O3 O 0.8199(4) 0.6833(3) 0.6569(3) 0.0638(9) Uani 1 1 d . . .
O4 O 0.7826(3) 0.6867(3) 0.8561(3) 0.0547(8) Uani 1 1 d . . .
O5 O 0.7265(3) 0.8918(3) 0.8660(3) 0.0571(8) Uani 1 1 d . . .
O6 O 0.7723(3) 0.8836(3) 0.6699(3) 0.0617(9) Uani 1 1 d . . .
O7 O 1.0093(3) 1.0756(2) 0.9437(2) 0.0395(6) Uani 1 1 d . . .
N1 N 1.1885(4) 1.1880(4) 0.8835(4) 0.0547(9) Uani 1 1 d . . .
C1 C 1.1197(8) 0.8885(7) 0.6150(6) 0.0835(18) Uani 1 1 d . . .
C2 C 1.0946(5) 0.8566(4) 0.7114(4) 0.0553(11) Uani 1 1 d . . .
C3 C 1.1329(5) 0.7711(5) 0.7418(5) 0.0650(13) Uani 1 1 d . . .
H3A H 1.1698 0.7339 0.7014 0.078 Uiso 1 1 calc R . .
C4 C 1.1165(5) 0.7412(5) 0.8314(5) 0.0602(12) Uani 1 1 d . . .
C5 C 1.1706(8) 0.6562(6) 0.8711(8) 0.0872(19) Uani 1 1 d . . .
C6 C 0.7395(9) 0.4990(6) 0.4959(7) 0.111(3) Uani 1 1 d D . .
C7 C 0.7619(6) 0.5739(5) 0.6212(5) 0.0692(14) Uani 1 1 d . A .
C8 C 0.7145(7) 0.5145(5) 0.6811(5) 0.0792(18) Uani 1 1 d . . .
H8A H 0.6731 0.4312 0.6451 0.095 Uiso 1 1 calc R A .
C9 C 0.7269(5) 0.5758(4) 0.7933(5) 0.0609(12) Uani 1 1 d . A .
C10 C 0.6719(9) 0.5025(6) 0.8526(7) 0.094(2) Uani 1 1 d . . .
C11 C 0.5433(8) 0.9235(8) 0.8563(8) 0.092(2) Uani 1 1 d . . .
C12 C 0.6280(5) 0.9010(5) 0.7987(5) 0.0605(12) Uani 1 1 d . . .
C13 C 0.5854(5) 0.8927(5) 0.6810(5) 0.0686(14) Uani 1 1 d . . .
H13A H 0.5044 0.8926 0.6389 0.082 Uiso 1 1 calc R . .
C14 C 0.6622(5) 0.8844(5) 0.6247(4) 0.0613(12) Uani 1 1 d . . .
C15 C 0.6134(8) 0.8802(7) 0.4959(5) 0.090(2) Uani 1 1 d . . .
C16 C 0.9816(4) 1.1416(3) 0.8800(3) 0.0423(9) Uani 1 1 d . . .
C17 C 0.8702(5) 1.1595(4) 0.8474(4) 0.0517(10) Uani 1 1 d . . .
H17A H 0.8107 1.1271 0.8716 0.062 Uiso 1 1 calc R . .
C18 C 0.8431(6) 1.2267(5) 0.7770(5) 0.0672(15) Uani 1 1 d . . .
H18A H 0.7664 1.2375 0.7563 0.081 Uiso 1 1 calc R . .
C19 C 0.9264(6) 1.2749(5) 0.7398(5) 0.0697(15) Uani 1 1 d . . .
H19A H 0.9060 1.3166 0.6920 0.084 Uiso 1 1 calc R . .
C20 C 1.0440(6) 1.2621(4) 0.7732(4) 0.0616(13) Uani 1 1 d . . .
C21 C 1.1411(7) 1.3125(5) 0.7440(5) 0.0754(17) Uani 1 1 d . . .
H21A H 1.1265 1.3552 0.6963 0.090 Uiso 1 1 calc R . .
C22 C 1.2531(8) 1.3008(6) 0.7826(6) 0.0841(19) Uani 1 1 d . . .
H22A H 1.3143 1.3349 0.7607 0.101 Uiso 1 1 calc R . .
C23 C 1.2807(6) 1.2380(5) 0.8556(6) 0.0676(14) Uani 1 1 d . . .
C24 C 1.0720(5) 1.1972(4) 0.8452(4) 0.0484(10) Uani 1 1 d . . .
C25 C 1.4051(8) 1.2285(8) 0.9060(9) 0.107(3) Uani 1 1 d . . .
H25A H 1.4026 1.1811 0.9522 0.160 Uiso 1 1 calc R . .
H25B H 1.4749 1.3071 0.9582 0.160 Uiso 1 1 calc R . .
H25C H 1.4194 1.1909 0.8405 0.160 Uiso 1 1 calc 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'
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'
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
O7 Eu1 O2 79.39(10) 2_777 .
O7 Eu1 O6 143.79(11) 2_777 .
O2 Eu1 O6 136.01(12) . .
O7 Eu1 O1 121.46(11) 2_777 .
O2 Eu1 O1 70.60(12) . .
O6 Eu1 O1 75.69(12) . .
O7 Eu1 O4 78.06(10) 2_777 .
O2 Eu1 O4 80.07(13) . .
O6 Eu1 O4 110.53(13) . .
O1 Eu1 O4 139.36(11) . .
O7 Eu1 O7 69.44(10) 2_777 .
O2 Eu1 O7 111.95(12) . .
O6 Eu1 O7 86.30(11) . .
O1 Eu1 O7 76.94(10) . .
O4 Eu1 O7 141.80(10) . .
O7 Eu1 O3 141.91(11) 2_777 .
O2 Eu1 O3 74.74(13) . .
O6 Eu1 O3 69.84(13) . .
O1 Eu1 O3 75.10(11) . .
O4 Eu1 O3 70.37(11) . .
O7 Eu1 O3 146.85(11) . .
O7 Eu1 O5 79.25(11) 2_777 .
O2 Eu1 O5 148.48(12) . .
O6 Eu1 O5 70.63(12) . .
O1 Eu1 O5 140.85(11) . .
O4 Eu1 O5 73.02(12) . .
O7 Eu1 O5 81.50(11) . .
O3 Eu1 O5 110.12(13) . .
O7 Eu1 Eu1 35.06(6) 2_777 2_777
O2 Eu1 Eu1 96.79(9) . 2_777
O6 Eu1 Eu1 116.55(9) . 2_777
O1 Eu1 Eu1 100.14(8) . 2_777
O4 Eu1 Eu1 110.94(8) . 2_777
O7 Eu1 Eu1 34.38(6) . 2_777
O3 Eu1 Eu1 171.23(9) . 2_777
O5 Eu1 Eu1 78.28(9) . 2_777
C2 O1 Eu1 130.1(3) . .
C4 O2 Eu1 132.6(3) . .
C7 O3 Eu1 136.2(3) . .
C9 O4 Eu1 136.5(3) . .
C12 O5 Eu1 133.9(3) . .
C14 O6 Eu1 137.2(3) . .
C16 O7 Eu1 126.1(2) . 2_777
C16 O7 Eu1 120.1(2) . .
Eu1 O7 Eu1 110.56(10) 2_777 .
C23 N1 C24 123.0(5) . .
F1 C1 F3 108.9(7) . .
F1 C1 F2 104.9(8) . .
F3 C1 F2 103.5(7) . .
F1 C1 C2 111.5(5) . .
F3 C1 C2 116.0(6) . .
F2 C1 C2 111.2(6) . .
O1 C2 C3 127.6(5) . .
O1 C2 C1 114.4(5) . .
C3 C2 C1 117.9(5) . .
C4 C3 C2 120.6(4) . .
O2 C4 C3 127.4(5) . .
O2 C4 C5 113.2(5) . .
C3 C4 C5 119.5(5) . .
F6 C5 F4 104.7(7) . .
F6 C5 F5 110.3(6) . .
F4 C5 F5 103.0(7) . .
F6 C5 C4 114.0(6) . .
F4 C5 C4 110.3(6) . .
F5 C5 C4 113.5(6) . .
F8 C6 F8' 132.0(11) . .
F8 C6 F7' 53.9(11) . .
F8' C6 F7' 103.7(13) . .
F8 C6 F9 108.1(14) . .
F8' C6 F9 51.0(11) . .
F7' C6 F9 57.8(12) . .
F8 C6 F7 109.0(13) . .
F8' C6 F7 52.4(10) . .
F7' C6 F7 133.8(10) . .
F9 C6 F7 101.5(12) . .
F8 C6 F9' 59.8(11) . .
F8' C6 F9' 109.9(14) . .
F7' C6 F9' 112.3(14) . .
F9 C6 F9' 144.9(11) . .
F7 C6 F9' 59.2(11) . .
F8 C6 C7 114.0(7) . .
F8' C6 C7 113.9(9) . .
F7' C6 C7 111.8(8) . .
F9 C6 C7 109.3(9) . .
F7 C6 C7 114.1(8) . .
F9' C6 C7 105.5(9) . .
O3 C7 C8 127.1(5) . .
O3 C7 C6 114.8(5) . .
C8 C7 C6 118.1(5) . .
C7 C8 C9 121.8(5) . .
O4 C9 C8 127.6(5) . .
O4 C9 C10 114.4(5) . .
C8 C9 C10 118.0(5) . .
F10 C10 F11 109.4(8) . .
F10 C10 F12 100.8(8) . .
F11 C10 F12 107.3(8) . .
F10 C10 C9 113.9(6) . .
F11 C10 C9 116.1(6) . .
F12 C10 C9 107.9(7) . .
F13 C11 F15 108.3(8) . .
F13 C11 F14 104.4(7) . .
F15 C11 F14 105.5(7) . .
F13 C11 C12 112.5(6) . .
F15 C11 C12 114.6(6) . .
F14 C11 C12 110.8(7) . .
O5 C12 C13 129.4(5) . .
O5 C12 C11 114.4(5) . .
C13 C12 C11 116.3(5) . .
C12 C13 C14 120.7(5) . .
O6 C14 C13 126.7(5) . .
O6 C14 C15 114.3(5) . .
C13 C14 C15 118.9(5) . .
F18 C15 F17 107.7(9) . .
F18 C15 F16 105.6(7) . .
F17 C15 F16 105.7(7) . .
F18 C15 C14 113.1(6) . .
F17 C15 C14 111.9(6) . .
F16 C15 C14 112.4(7) . .
O7 C16 C17 123.4(4) . .
O7 C16 C24 119.5(4) . .
C17 C16 C24 117.1(4) . .
C16 C17 C18 121.4(5) . .
C19 C18 C17 121.2(5) . .
C18 C19 C20 119.9(5) . .
C19 C20 C21 125.1(5) . .
C19 C20 C24 118.8(5) . .
C21 C20 C24 116.1(6) . .
C22 C21 C20 122.1(5) . .
C21 C22 C23 121.2(5) . .
N1 C23 C22 117.6(6) . .
N1 C23 C25 119.0(5) . .
C22 C23 C25 123.3(6) . .
N1 C24 C20 119.9(5) . .
N1 C24 C16 118.7(4) . .
C20 C24 C16 121.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O7 2.370(3) 2_777
Eu1 O2 2.376(3) .
Eu1 O6 2.380(3) .
Eu1 O1 2.385(3) .
Eu1 O4 2.389(3) .
Eu1 O7 2.411(3) .
Eu1 O3 2.429(3) .
Eu1 O5 2.433(3) .
Eu1 Eu1 3.9292(11) 2_777
F1 C1 1.280(9) .
F2 C1 1.286(9) .
F3 C1 1.281(8) .
F4 C5 1.323(10) .
F5 C5 1.328(8) .
F6 C5 1.261(8) .
F7 C6 1.314(9) .
F8 C6 1.300(9) .
F9 C6 1.308(9) .
F7' C6 1.307(9) .
F8' C6 1.304(9) .
F9' C6 1.321(9) .
F10 C10 1.243(10) .
F11 C10 1.274(7) .
F12 C10 1.341(11) .
F13 C11 1.283(10) .
F14 C11 1.326(10) .
F15 C11 1.286(9) .
F16 C15 1.304(9) .
F17 C15 1.286(10) .
F18 C15 1.269(9) .
O1 C2 1.252(6) .
O2 C4 1.250(6) .
O3 C7 1.235(6) .
O4 C9 1.253(6) .
O5 C12 1.250(6) .
O6 C14 1.249(6) .
O7 C16 1.352(5) .
O7 Eu1 2.370(3) 2_777
N1 C23 1.348(7) .
N1 C24 1.366(7) .
C1 C2 1.519(8) .
C2 C3 1.393(7) .
C3 C4 1.379(8) .
C4 C5 1.523(8) .
C6 C7 1.527(8) .
C7 C8 1.383(8) .
C8 C9 1.385(8) .
C9 C10 1.526(8) .
C11 C12 1.525(8) .
C12 C13 1.380(8) .
C13 C14 1.393(8) .
C14 C15 1.531(8) .
C16 C17 1.364(6) .
C16 C24 1.421(6) .
C17 C18 1.425(7) .
C18 C19 1.345(9) .
C19 C20 1.401(8) .
C20 C21 1.410(8) .
C20 C24 1.417(6) .
C21 C22 1.331(10) .
C22 C23 1.404(9) .
C23 C25 1.462(10) .
