#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:59:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179550 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501960.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_4501960
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 F18 N O7 Yb'
_chemical_formula_weight         953.40
_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                105.535(3)
_cell_angle_beta                 112.0000(10)
_cell_angle_gamma                106.269(3)
_cell_formula_units_Z            2
_cell_length_a                   12.031(5)
_cell_length_b                   12.710(5)
_cell_length_c                   12.972(5)
_cell_measurement_reflns_used    3793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4642
_cell_measurement_theta_min      2.0177
_cell_volume                     1603.2(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 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13700
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         7039
_exptl_absorpt_coefficient_mu    3.065
_exptl_absorpt_correction_T_max  0.7492
_exptl_absorpt_correction_T_min  0.7099
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.543
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7039
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0643P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                5815
_reflns_number_total             7039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100778w_si_003.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501960
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
Yb1 Yb 0.09323(2) 0.13745(2) 0.15337(2) 0.03933(11) Uani 1 1 d . . .
F1 F 0.5403(6) 0.1889(8) 0.1603(7) 0.161(3) Uani 1 1 d . . .
F2 F 0.3924(7) 0.0207(7) 0.0277(8) 0.135(2) Uani 1 1 d . . .
F3 F 0.5327(11) 0.0359(12) 0.1939(10) 0.229(6) Uani 1 1 d . . .
F4 F 0.5044(7) 0.1629(10) 0.5636(6) 0.181(4) Uani 1 1 d . . .
F5 F 0.3331(12) 0.0153(9) 0.4972(6) 0.205(5) Uani 1 1 d . . .
F6 F 0.3459(10) 0.1869(11) 0.5637(6) 0.204(5) Uani 1 1 d . . .
F7 F 0.202(2) 0.4305(12) 0.5461(16) 0.151(7) Uani 0.50 1 d PDU A 1
F8 F 0.234(2) 0.5834(15) 0.5079(15) 0.153(6) Uani 0.50 1 d PDU A 1
F9 F 0.3926(11) 0.540(2) 0.5847(13) 0.181(8) Uani 0.50 1 d PDU A 1
F7' F 0.347(2) 0.6048(9) 0.5536(15) 0.155(7) Uani 0.50 1 d PDU A 2
F8' F 0.312(2) 0.4455(15) 0.5804(12) 0.168(7) Uani 0.50 1 d PDU A 2
F9' F 0.1531(12) 0.487(2) 0.4969(16) 0.185(8) Uani 0.50 1 d PDU A 2
F10 F 0.3839(9) 0.6069(5) 0.2081(6) 0.156(3) Uani 1 1 d . A .
F11 F 0.4175(9) 0.4601(8) 0.1275(9) 0.165(4) Uani 1 1 d . A .
F12 F 0.2428(8) 0.4669(5) 0.0372(5) 0.155(4) Uani 1 1 d . A .
F13 F -0.0106(9) 0.1167(11) 0.4631(7) 0.187(4) Uani 1 1 d . . .
F14 F -0.2010(11) 0.0030(7) 0.3363(8) 0.194(5) Uani 1 1 d . . .
F15 F -0.1518(9) 0.1791(7) 0.4394(7) 0.152(3) Uani 1 1 d . . .
F16 F -0.2140(9) 0.3922(7) 0.1901(8) 0.155(3) Uani 1 1 d . . .
F17 F -0.2656(7) 0.2873(7) 0.0127(7) 0.145(3) Uani 1 1 d . . .
F18 F -0.0796(7) 0.4305(6) 0.1230(8) 0.147(3) Uani 1 1 d . . .
O1 O 0.2704(4) 0.1092(4) 0.1323(4) 0.0540(11) Uani 1 1 d . . .
O2 O 0.2176(4) 0.1097(4) 0.3208(4) 0.0591(11) Uani 1 1 d . . .
O3 O 0.1805(5) 0.3073(4) 0.3382(4) 0.0618(12) Uani 1 1 d . . .
O4 O 0.2147(4) 0.3066(4) 0.1407(4) 0.0522(10) Uani 1 1 d . . .
O5 O -0.0414(4) 0.0836(4) 0.2357(4) 0.0496(10) Uani 1 1 d . . .
O6 O -0.0527(5) 0.2236(4) 0.1108(4) 0.0576(11) Uani 1 1 d . . .
O7 O 0.0064(3) 0.0730(3) -0.0553(3) 0.0381(8) Uani 1 1 d . . .
N1 N 0.1882(5) 0.1873(5) -0.1158(5) 0.0558(14) Uani 1 1 d . . .
C1 C 0.4610(10) 0.0853(12) 0.1448(11) 0.096(3) Uani 1 1 d . . .
C2 C 0.3733(6) 0.1050(7) 0.2028(7) 0.0619(18) Uani 1 1 d . . .
C3 C 0.4131(7) 0.1129(7) 0.3195(7) 0.068(2) Uani 1 1 d . . .
H3A H 0.4965 0.1173 0.3649 0.082 Uiso 1 1 calc R . .
C4 C 0.3304(7) 0.1146(6) 0.3713(6) 0.0602(17) Uani 1 1 d . . .
C5 C 0.3767(11) 0.1178(11) 0.4996(9) 0.095(3) Uani 1 1 d . . .
C6 C 0.2658(9) 0.4915(7) 0.5039(8) 0.110(4) Uani 1 1 d D . .
C7 C 0.2394(7) 0.4168(6) 0.3762(6) 0.0652(19) Uani 1 1 d . A .
C8 C 0.2858(8) 0.4795(6) 0.3167(7) 0.079(2) Uani 1 1 d . . .
H8A H 0.3275 0.5634 0.3536 0.095 Uiso 1 1 calc R A .
C9 C 0.2704(6) 0.4180(6) 0.2039(6) 0.0550(16) Uani 1 1 d . A .
C10 C 0.3262(12) 0.4917(8) 0.1453(9) 0.096(3) Uani 1 1 d . . .
C11 C -0.1165(10) 0.1108(9) 0.3804(8) 0.082(2) Uani 1 1 d . . .
C12 C -0.0922(6) 0.1436(6) 0.2836(6) 0.0560(16) Uani 1 1 d . . .
C13 C -0.1267(7) 0.2304(7) 0.2555(7) 0.0636(18) Uani 1 1 d . . .
H13A H -0.1621 0.2694 0.2971 0.076 Uiso 1 1 calc R . .
C14 C -0.1097(7) 0.2602(6) 0.1668(7) 0.0612(18) Uani 1 1 d . . .
C15 C -0.1642(10) 0.3452(8) 0.1259(10) 0.084(2) Uani 1 1 d . . .
C16 C -0.0214(6) 0.1394(5) -0.1184(5) 0.0439(13) Uani 1 1 d . . .
C17 C -0.1352(6) 0.1570(6) -0.1523(6) 0.0524(15) Uani 1 1 d . . .
H17A H -0.1954 0.1243 -0.1283 0.063 Uiso 1 1 calc R . .
C18 C -0.1630(8) 0.2227(7) -0.2220(7) 0.068(2) Uani 1 1 d . . .
H18A H -0.2404 0.2336 -0.2420 0.082 Uiso 1 1 calc R . .
C19 C -0.0790(9) 0.2709(7) -0.2611(6) 0.073(2) Uani 1 1 d . . .
H19A H -0.1007 0.3118 -0.3098 0.088 Uiso 1 1 calc R . .
C20 C 0.0400(8) 0.2587(6) -0.2275(6) 0.0624(19) Uani 1 1 d . . .
C21 C 0.1381(10) 0.3092(7) -0.2571(7) 0.078(3) Uani 1 1 d . . .
H21A H 0.1220 0.3509 -0.3059 0.093 Uiso 1 1 calc R . .
C22 C 0.2522(10) 0.2997(7) -0.2181(8) 0.079(2) Uani 1 1 d . . .
H22A H 0.3141 0.3348 -0.2395 0.095 Uiso 1 1 calc R . .
C23 C 0.2798(8) 0.2374(7) -0.1456(7) 0.072(2) Uani 1 1 d . . .
C24 C 0.0691(6) 0.1948(5) -0.1544(5) 0.0474(14) Uani 1 1 d . . .
C25 C 0.4080(9) 0.2304(10) -0.0947(11) 0.105(3) Uani 1 1 d . . .
H25A H 0.4075 0.1838 -0.0475 0.158 Uiso 1 1 calc R . .
H25B H 0.4778 0.3103 -0.0431 0.158 Uiso 1 1 calc R . .
H25C H 0.4222 0.1925 -0.1604 0.158 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'
Yb Yb -0.3850 5.5486 '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
O6 Yb1 O5 72.18(16) . .
O6 Yb1 O7 78.79(15) . .
O5 Yb1 O7 120.60(14) . .
O6 Yb1 O2 135.68(16) . .
O5 Yb1 O2 73.81(16) . .
O7 Yb1 O2 144.29(15) . .
O6 Yb1 O4 78.65(17) . .
O5 Yb1 O4 139.88(15) . .
O7 Yb1 O4 78.53(13) . .
O2 Yb1 O4 112.42(16) . .
O6 Yb1 O7 113.99(15) . 2
O5 Yb1 O7 76.99(14) . 2
O7 Yb1 O7 69.35(14) . 2
O2 Yb1 O7 84.54(15) . 2
O4 Yb1 O7 141.44(14) . 2
O6 Yb1 O1 146.83(16) . .
O5 Yb1 O1 140.99(15) . .
O7 Yb1 O1 80.20(14) . .
O2 Yb1 O1 72.00(16) . .
O4 Yb1 O1 72.21(15) . .
O7 Yb1 O1 81.59(14) 2 .
O6 Yb1 O3 75.61(17) . .
O5 Yb1 O3 74.86(15) . .
O7 Yb1 O3 143.73(15) . .
O2 Yb1 O3 68.67(17) . .
O4 Yb1 O3 71.61(15) . .
O7 Yb1 O3 145.43(14) 2 .
O1 Yb1 O3 108.79(16) . .
O6 Yb1 Yb1 97.55(12) . 2
O5 Yb1 Yb1 99.76(11) . 2
O7 Yb1 Yb1 34.94(9) . 2
O2 Yb1 Yb1 115.60(12) . 2
O4 Yb1 Yb1 111.01(11) . 2
O7 Yb1 Yb1 34.41(9) 2 2
O1 Yb1 Yb1 78.91(11) . 2
O3 Yb1 Yb1 172.26(12) . 2
C2 O1 Yb1 133.5(4) . .
C4 O2 Yb1 136.8(5) . .
C7 O3 Yb1 136.0(5) . .
C9 O4 Yb1 136.0(4) . .
C12 O5 Yb1 129.7(4) . .
C14 O6 Yb1 132.3(5) . .
C16 O7 Yb1 125.8(3) . .
C16 O7 Yb1 120.7(3) . 2
Yb1 O7 Yb1 110.65(14) . 2
C23 N1 C24 122.8(7) . .
F3 C1 F2 108.9(12) . .
F3 C1 F1 107.8(10) . .
F2 C1 F1 106.1(9) . .
F3 C1 C2 111.9(9) . .
F2 C1 C2 112.4(7) . .
F1 C1 C2 109.5(10) . .
O1 C2 C3 128.5(7) . .
O1 C2 C1 113.4(7) . .
C3 C2 C1 118.1(7) . .
C2 C3 C4 121.0(6) . .
O2 C4 C3 125.8(7) . .
O2 C4 C5 115.1(7) . .
C3 C4 C5 119.1(7) . .
F5 C5 F6 109.2(13) . .
F5 C5 F4 106.4(10) . .
F6 C5 F4 103.3(10) . .
F5 C5 C4 112.4(9) . .
F6 C5 C4 112.3(9) . .
F4 C5 C4 112.6(10) . .
F7' C6 F7 129.9(12) . .
F7' C6 F9' 107.5(8) . .
F7 C6 F9' 55.2(9) . .
F7' C6 F8' 107.0(8) . .
F7 C6 F8' 53.1(9) . .
F9' C6 F8' 107.0(8) . .
F7' C6 F9 53.6(8) . .
F7 C6 F9 106.8(8) . .
F9' C6 F9 140.2(13) . .
F8' C6 F9 58.6(8) . .
F7' C6 F8 53.4(8) . .
F7 C6 F8 106.3(9) . .
F9' C6 F8 57.8(9) . .
F8' C6 F8 136.8(13) . .
F9 C6 F8 105.1(8) . .
F7' C6 C7 115.9(9) . .
F7 C6 C7 114.2(9) . .
F9' C6 C7 108.4(10) . .
F8' C6 C7 110.7(10) . .
F9 C6 C7 111.4(10) . .
F8 C6 C7 112.5(10) . .
O3 C7 C8 127.2(7) . .
O3 C7 C6 115.6(7) . .
C8 C7 C6 117.2(6) . .
C9 C8 C7 120.4(6) . .
O4 C9 C8 128.1(6) . .
O4 C9 C10 114.1(6) . .
C8 C9 C10 117.8(7) . .
F12 C10 F10 109.3(10) . .
F12 C10 F11 101.8(10) . .
F10 C10 F11 106.2(9) . .
F12 C10 C9 113.7(8) . .
F10 C10 C9 115.5(8) . .
F11 C10 C9 109.1(9) . .
F14 C11 F15 108.0(9) . .
F14 C11 F13 104.7(11) . .
F15 C11 F13 104.7(9) . .
F14 C11 C12 112.3(8) . .
F15 C11 C12 115.1(8) . .
F13 C11 C12 111.2(8) . .
O5 C12 C13 126.8(6) . .
O5 C12 C11 114.3(7) . .
C13 C12 C11 119.0(7) . .
C14 C13 C12 120.8(6) . .
O6 C14 C13 126.9(7) . .
O6 C14 C15 113.3(7) . .
C13 C14 C15 119.8(7) . .
F18 C15 F16 108.9(8) . .
F18 C15 F17 105.0(9) . .
F16 C15 F17 103.3(8) . .
F18 C15 C14 113.3(8) . .
F16 C15 C14 114.1(8) . .
F17 C15 C14 111.3(7) . .
O7 C16 C17 123.6(6) . .
O7 C16 C24 119.9(5) . .
C17 C16 C24 116.6(6) . .
C16 C17 C18 121.9(7) . .
C19 C18 C17 121.4(7) . .
C18 C19 C20 119.6(7) . .
C19 C20 C21 125.2(7) . .
C19 C20 C24 118.7(7) . .
C21 C20 C24 116.1(8) . .
C22 C21 C20 122.8(7) . .
C21 C22 C23 120.4(7) . .
N1 C23 C22 118.6(8) . .
N1 C23 C25 119.1(8) . .
C22 C23 C25 122.2(7) . .
N1 C24 C20 119.2(6) . .
N1 C24 C16 119.0(6) . .
C20 C24 C16 121.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O6 2.293(4) .
Yb1 O5 2.302(4) .
Yb1 O7 2.303(4) .
Yb1 O2 2.314(4) .
Yb1 O4 2.323(4) .
Yb1 O7 2.334(4) 2
Yb1 O1 2.358(4) .
Yb1 O3 2.363(4) .
Yb1 Yb1 3.8140(12) 2
F1 C1 1.301(13) .
F2 C1 1.294(12) .
F3 C1 1.285(12) .
F4 C5 1.294(12) .
F5 C5 1.248(13) .
F6 C5 1.275(12) .
F7 C6 1.303(9) .
F8 C6 1.321(9) .
F9 C6 1.317(9) .
F7' C6 1.299(8) .
F8' C6 1.312(9) .
F9' C6 1.307(9) .
F10 C10 1.287(10) .
F11 C10 1.345(14) .
F12 C10 1.267(12) .
F13 C11 1.289(11) .
F14 C11 1.265(11) .
F15 C11 1.271(10) .
F16 C15 1.310(10) .
F17 C15 1.328(11) .
F18 C15 1.283(11) .
O1 C2 1.259(8) .
O2 C4 1.241(8) .
O3 C7 1.225(8) .
O4 C9 1.250(7) .
O5 C12 1.278(8) .
O6 C14 1.260(8) .
O7 C16 1.348(7) .
O7 Yb1 2.334(4) 2
N1 C23 1.351(9) .
N1 C24 1.371(9) .
C1 C2 1.545(11) .
C2 C3 1.371(11) .
C3 C4 1.394(10) .
C4 C5 1.529(12) .
C6 C7 1.530(11) .
C7 C8 1.395(10) .
C8 C9 1.374(10) .
C9 C10 1.522(11) .
C11 C12 1.523(10) .
C12 C13 1.372(10) .
C13 C14 1.370(10) .
C14 C15 1.524(11) .
C16 C17 1.374(9) .
C16 C24 1.424(8) .
C17 C18 1.401(10) .
C18 C19 1.363(12) .
C19 C20 1.399(11) .
C20 C21 1.414(11) .
C20 C24 1.416(9) .
C21 C22 1.326(12) .
C22 C23 1.391(12) .
C23 C25 1.472(12) .
