#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:59:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179550 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501959.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_4501959
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 Tb'
_chemical_formula_weight         939.28
_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                105.356(3)
_cell_angle_beta                 111.992(12)
_cell_angle_gamma                106.188(5)
_cell_formula_units_Z            2
_cell_length_a                   12.237(5)
_cell_length_b                   12.880(5)
_cell_length_c                   13.110(5)
_cell_measurement_reflns_used    3733
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2952
_cell_measurement_theta_min      2.0412
_cell_volume                     1674.4(12)
_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 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.1028
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9556
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         6870
_exptl_absorpt_coefficient_mu    2.254
_exptl_absorpt_correction_T_max  0.8060
_exptl_absorpt_correction_T_min  0.7737
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.932
_refine_diff_density_min         -1.734
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5543
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0827
_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)+(0.1239P)²+14.9683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2425
_refine_ls_wR_factor_ref         0.2598
_reflns_number_gt                4503
_reflns_number_total             5543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100778w_si_002.cif
_cod_data_source_block           y
_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_cell_volume        1674.3(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501959
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
Tb1 Tb 0.90601(6) 0.86087(5) 0.84370(5) 0.0412(3) Uani 1 1 d .
F1 F 0.6099(16) 0.9840(17) 0.9730(16) 0.134(6) Uani 1 1 d .
F2 F 0.469(2) 0.970(2) 0.811(2) 0.190(11) Uani 1 1 d .
F3 F 0.4602(18) 0.8220(18) 0.842(2) 0.166(8) Uani 1 1 d .
F4 F 0.4872(17) 0.838(2) 0.4364(14) 0.155(7) Uani 1 1 d .
F5 F 0.662(3) 0.9903(19) 0.5026(16) 0.193(11) Uani 1 1 d .
F6 F 0.646(3) 0.811(3) 0.4313(12) 0.219(14) Uani 1 1 d .
F7 F 1.016(2) 0.881(3) 0.5345(18) 0.178(9) Uani 1 1 d .
F8 F 1.199(3) 0.9987(16) 0.660(2) 0.213(13) Uani 1 1 d .
F9 F 1.163(2) 0.8275(17) 0.5646(17) 0.155(7) Uani 1 1 d .
F10 F 1.2242(19) 0.6135(15) 0.8098(19) 0.147(7) Uani 1 1 d .
F11 F 1.2685(19) 0.7132(16) 0.9854(18) 0.155(8) Uani 1 1 d .
F12 F 1.082(2) 0.5668(16) 0.869(3) 0.179(10) Uani 1 1 d .
F13 F 0.847(3) 0.489(4) 0.511(2) 0.40(3) Uani 1 1 d D
F14 F 0.723(4) 0.5495(18) 0.4273(17) 0.32(3) Uani 1 1 d D
F15 F 0.656(3) 0.3966(16) 0.4429(19) 0.32(2) Uani 1 1 d D
F16 F 0.745(3) 0.5305(15) 0.9587(17) 0.183(11) Uani 1 1 d .
F17 F 0.578(3) 0.539(2) 0.863(3) 0.220(14) Uani 1 1 d .
F18 F 0.612(2) 0.3913(10) 0.7903(15) 0.159(8) Uani 1 1 d .
O1 O 0.7255(10) 0.8914(10) 0.8650(11) 0.060(3) Uani 1 1 d .
O2 O 0.7762(11) 0.8868(10) 0.6726(10) 0.061(3) Uani 1 1 d .
O3 O 1.0384(11) 0.9129(8) 0.7556(10) 0.055(2) Uani 1 1 d .
O4 O 1.0590(12) 0.7764(10) 0.8858(11) 0.063(3) Uani 1 1 d .
O5 O 0.8221(12) 0.6876(9) 0.6574(10) 0.062(3) Uani 1 1 d .
O6 O 0.7809(11) 0.6896(8) 0.8576(10) 0.059(3) Uani 1 1 d .
O7 O 0.9907(9) 0.9241(7) 1.0544(8) 0.041(2) Uani 1 1 d .
N1 N 0.8142(14) 0.8134(11) 1.1183(12) 0.056(3) Uani 1 1 d .
C1 C 0.542(2) 0.928(3) 0.857(3) 0.097(7) Uani 1 1 d .
C2 C 0.6261(16) 0.8979(16) 0.7995(19) 0.067(5) Uani 1 1 d .
C3 C 0.5854(16) 0.8928(16) 0.6789(16) 0.068(4) Uani 1 1 d .
H3A H 0.5060 0.8937 0.6353 0.081 Uiso 1 1 calc R
C4 C 0.6682(19) 0.8862(14) 0.6288(15) 0.065(4) Uani 1 1 d .
C5 C 0.614(3) 0.878(3) 0.4920(17) 0.110(10) Uani 1 1 d .
C6 C 1.123(2) 0.890(2) 0.617(2) 0.084(6) Uani 1 1 d .
C7 C 1.0939(15) 0.8563(14) 0.7113(14) 0.056(4) Uani 1 1 d .
C8 C 1.1304(19) 0.7683(16) 0.7422(18) 0.074(5) Uani 1 1 d .
H8A H 1.1633 0.7281 0.7003 0.088 Uiso 1 1 calc R
C9 C 1.1169(17) 0.7416(15) 0.8356(15) 0.061(4) Uani 1 1 d .
C10 C 1.172(2) 0.656(2) 0.877(2) 0.092(7) Uani 1 1 d .
C11 C 0.745(2) 0.5047(14) 0.5067(18) 0.114(10) Uani 1 1 d D
C12 C 0.7595(18) 0.5749(15) 0.6198(16) 0.070(5) Uani 1 1 d .
C13 C 0.716(2) 0.5174(14) 0.6853(17) 0.078(6) Uani 1 1 d .
H13A H 0.6786 0.4348 0.6527 0.094 Uiso 1 1 calc R
C14 C 0.7261(17) 0.5764(14) 0.7908(17) 0.066(4) Uani 1 1 d .
C15 C 0.676(3) 0.5067(18) 0.857(2) 0.095(8) Uani 1 1 d .
C16 C 1.0236(13) 0.8580(11) 1.1249(13) 0.050(4) Uani 1 1 d .
C17 C 1.1354(14) 0.8415(13) 1.1515(13) 0.052(3) Uani 1 1 d .
H17A H 1.1930 0.8721 1.1254 0.062 Uiso 1 1 calc R
C18 C 1.1574(19) 0.7754(16) 1.2210(16) 0.069(5) Uani 1 1 d .
H18A H 1.2343 0.7658 1.2423 0.083 Uiso 1 1 calc R
C19 C 1.0785(18) 0.7250(14) 1.2593(16) 0.069(5) Uani 1 1 d .
H19A H 1.1018 0.6846 1.3071 0.082 Uiso 1 1 calc R
C20 C 0.9554(18) 0.7351(13) 1.2244(14) 0.061(4) Uani 1 1 d .
C21 C 0.855(2) 0.6855(16) 1.2539(18) 0.082(6) Uani 1 1 d .
H21A H 0.8673 0.6407 1.2989 0.098 Uiso 1 1 calc R
C22 C 0.752(2) 0.7016(17) 1.2197(19) 0.079(5) Uani 1 1 d .
H22A H 0.6939 0.6705 1.2448 0.094 Uiso 1 1 calc R
C23 C 0.7188(19) 0.7636(16) 1.1460(17) 0.067(4) Uani 1 1 d .
C24 C 0.9267(15) 0.8023(11) 1.1521(12) 0.045(3) Uani 1 1 d .
C25 C 0.599(2) 0.780(3) 1.100(2) 0.109(8) Uani 1 1 d .
H25A H 0.6023 0.8249 1.0524 0.163 Uiso 1 1 calc R
H25B H 0.5897 0.8215 1.1662 0.163 Uiso 1 1 calc R
H25C H 0.5260 0.7035 1.0502 0.163 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'
Tb Tb -0.1723 4.1537 '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 Tb1 O3 122.4(4) . .
O7 Tb1 O4 79.8(3) . .
O3 Tb1 O4 70.8(4) . .
O7 Tb1 O2 144.0(3) . .
O3 Tb1 O2 74.0(4) . .
O4 Tb1 O2 135.1(4) . .
O7 Tb1 O6 77.8(3) . .
O3 Tb1 O6 140.0(3) . .
O4 Tb1 O6 81.1(4) . .
O2 Tb1 O6 111.0(4) . .
O7 Tb1 O7 69.2(3) . 2_777
O3 Tb1 O7 77.8(3) . 2_777
O4 Tb1 O7 112.3(4) . 2_777
O2 Tb1 O7 85.9(3) . 2_777
O6 Tb1 O7 140.8(3) . 2_777
O7 Tb1 O5 142.7(3) . .
O3 Tb1 O5 73.4(4) . .
O4 Tb1 O5 74.4(4) . .
O2 Tb1 O5 69.4(4) . .
O6 Tb1 O5 72.0(4) . .
O7 Tb1 O5 146.1(3) 2_777 .
O7 Tb1 O1 79.8(4) . .
O3 Tb1 O1 140.2(4) . .
O4 Tb1 O1 149.0(4) . .
O2 Tb1 O1 70.9(4) . .
O6 Tb1 O1 71.9(4) . .
O7 Tb1 O1 81.6(3) 2_777 .
O5 Tb1 O1 110.0(4) . .
O7 Tb1 Tb1 35.16(19) . 2_777
O3 Tb1 Tb1 101.0(2) . 2_777
O4 Tb1 Tb1 97.3(3) . 2_777
O2 Tb1 Tb1 116.2(3) . 2_777
O6 Tb1 Tb1 110.5(3) . 2_777
O7 Tb1 Tb1 34.1(2) 2_777 2_777
O5 Tb1 Tb1 171.1(3) . 2_777
O1 Tb1 Tb1 78.7(3) . 2_777
C2 O1 Tb1 135.5(11) . .
C4 O2 Tb1 136.0(11) . .
C7 O3 Tb1 131.0(10) . .
C9 O4 Tb1 135.7(11) . .
C12 O5 Tb1 135.0(11) . .
C14 O6 Tb1 133.6(11) . .
C16 O7 Tb1 127.8(7) . .
C16 O7 Tb1 118.0(7) . 2_777
Tb1 O7 Tb1 110.8(3) . 2_777
C24 N1 C23 124.6(14) . .
F2 C1 F1 113(3) . .
F2 C1 F3 103(2) . .
F1 C1 F3 103(2) . .
F2 C1 C2 118(2) . .
F1 C1 C2 112.0(19) . .
F3 C1 C2 106(2) . .
O1 C2 C3 127.3(15) . .
O1 C2 C1 116.7(19) . .
C3 C2 C1 115.6(16) . .
C4 C3 C2 118.7(15) . .
O2 C4 C3 130.1(16) . .
O2 C4 C5 114.1(18) . .
C3 C4 C5 115.8(18) . .
F6 C5 F4 109(2) . .
F6 C5 F5 113(3) . .
F4 C5 F5 107(2) . .
F6 C5 C4 111.1(19) . .
F4 C5 C4 111(2) . .
F5 C5 C4 106.4(17) . .
F9 C6 F8 110(2) . .
F9 C6 F7 107(2) . .
F8 C6 F7 104(3) . .
F9 C6 C7 115(2) . .
F8 C6 C7 112.1(17) . .
F7 C6 C7 108.0(18) . .
O3 C7 C8 126.4(15) . .
O3 C7 C6 115.0(15) . .
C8 C7 C6 118.5(15) . .
C9 C8 C7 120.6(14) . .
O4 C9 C8 125.4(15) . .
O4 C9 C10 115.4(17) . .
C8 C9 C10 119.2(15) . .
F11 C10 F12 111(3) . .
F11 C10 F10 104(2) . .
F12 C10 F10 109(2) . .
F11 C10 C9 110.1(18) . .
F12 C10 C9 110.8(18) . .
F10 C10 C9 112(2) . .
F15 C11 F14 101.3(15) . .
F15 C11 F13 100.6(15) . .
F14 C11 F13 100.7(16) . .
F15 C11 C12 120.3(18) . .
F14 C11 C12 114.9(17) . .
F13 C11 C12 116.0(18) . .
O5 C12 C13 125.6(15) . .
O5 C12 C11 114.6(16) . .
C13 C12 C11 119.5(15) . .
C14 C13 C12 123.0(15) . .
O6 C14 C13 130.1(16) . .
O6 C14 C15 109.9(16) . .
C13 C14 C15 119.9(15) . .
F16 C15 F18 113(2) . .
F16 C15 F17 102(3) . .
F18 C15 F17 102(3) . .
F16 C15 C14 119(2) . .
F18 C15 C14 112.8(17) . .
F17 C15 C14 104(2) . .
C17 C16 C24 123.7(15) . .
C17 C16 O7 120.7(12) . .
C24 C16 O7 115.3(12) . .
C16 C17 C18 115.6(16) . .
C19 C18 C17 126.4(18) . .
C18 C19 C20 118.3(15) . .
C21 C20 C19 127.2(15) . .
C21 C20 C24 114.9(17) . .
C19 C20 C24 117.9(15) . .
C22 C21 C20 121.6(18) . .
C21 C22 C23 125.2(19) . .
N1 C23 C22 114.0(17) . .
N1 C23 C25 118.7(16) . .
C22 C23 C25 127.2(17) . .
N1 C24 C16 122.7(13) . .
N1 C24 C20 119.5(14) . .
C16 C24 C20 117.7(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O7 2.358(9) .
Tb1 O3 2.370(10) .
Tb1 O4 2.382(10) .
Tb1 O2 2.385(10) .
Tb1 O6 2.405(10) .
Tb1 O7 2.424(8) 2_777
Tb1 O5 2.441(11) .
Tb1 O1 2.449(9) .
Tb1 Tb1 3.9364(17) 2_777
F1 C1 1.29(3) .
F2 C1 1.22(3) .
F3 C1 1.36(3) .
F4 C5 1.31(3) .
F5 C5 1.34(3) .
F6 C5 1.26(3) .
F7 C6 1.29(3) .
F8 C6 1.26(3) .
F9 C6 1.25(2) .
F10 C10 1.35(3) .
F11 C10 1.29(3) .
F12 C10 1.31(3) .
F13 C11 1.300(10) .
F14 C11 1.298(10) .
F15 C11 1.297(10) .
F16 C15 1.18(3) .
F17 C15 1.39(4) .
F18 C15 1.32(2) .
O1 C2 1.24(2) .
O2 C4 1.23(2) .
O3 C7 1.294(17) .
O4 C9 1.226(18) .
O5 C12 1.29(2) .
O6 C14 1.296(19) .
O7 C16 1.439(19) .
O7 Tb1 2.424(8) 2_777
N1 C24 1.34(2) .
N1 C23 1.39(2) .
C1 C2 1.56(3) .
C2 C3 1.45(3) .
C3 C4 1.41(3) .
C4 C5 1.63(3) .
C6 C7 1.54(3) .
C7 C8 1.43(2) .
C8 C9 1.41(3) .
C9 C10 1.56(2) .
C11 C12 1.43(3) .
C12 C13 1.42(3) .
C13 C14 1.33(3) .
C14 C15 1.56(3) .
C16 C17 1.37(2) .
C16 C24 1.424(19) .
C17 C18 1.41(2) .
C18 C19 1.34(3) .
C19 C20 1.46(3) .
C20 C21 1.45(3) .
C20 C24 1.458(19) .
C21 C22 1.27(3) .
C22 C23 1.43(3) .
C23 C25 1.46(3) .
