#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:17:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180472 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/41/7214188.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_7214188
loop_
_publ_author_name
'Zheng, Sheng-Run'
'Chen, Rui-Ling'
'Liu, Zi-Meng'
'Wen, Xi-Ling'
'Xie, Tao'
'Fan, Jun'
'Zhang, Wei-Guang'
_publ_section_title
;
 Construction of terpyridine--Ln(iii) coordination polymers: structural
 diversity, visible and NIR luminescence properties and response to
 nerve-agent mimics
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2898
_journal_paper_doi               10.1039/c3ce42091d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C25 H29 Lu N3 O15 S2'
_chemical_formula_weight         850.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 91.0040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4274(14)
_cell_length_b                   13.6955(10)
_cell_length_c                   23.8550(17)
_cell_measurement_reflns_used    4281
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      2.48
_cell_volume                     6346.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18384
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    3.317
_exptl_absorpt_correction_T_max  0.6024
_exptl_absorpt_correction_T_min  0.5289
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                5218
_reflns_number_total             6907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42091d.txt
_cod_data_source_block           18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7214188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Lu1 Lu 1.258178(10) 0.615254(16) 0.855961(8) 0.02870(8) Uani 1 1 d .
S1 S 1.18726(6) 0.84047(10) 0.90989(5) 0.0332(3) Uani 1 1 d .
S2 S 0.93339(7) 0.72748(12) 0.97395(6) 0.0493(4) Uani 1 1 d .
O8 O 1.18746(17) 0.6264(2) 0.77677(14) 0.0364(8) Uani 1 1 d .
C1 C 1.1651(3) 1.3221(4) 0.6937(2) 0.0468(14) Uani 1 1 d .
H1A H 1.1910 1.3496 0.6653 0.056 Uiso 1 1 calc R
O3 O 1.21023(19) 0.9384(3) 0.89714(17) 0.0483(10) Uani 1 1 d .
O2W O 1.23085(19) 0.5973(3) 0.94769(14) 0.0411(9) Uani 1 1 d .
H2WA H 1.2021 0.5629 0.9654 0.062 Uiso 1 1 d R
H2WB H 1.2473 0.6396 0.9703 0.062 Uiso 1 1 d R
O1W O 1.3593(2) 0.5996(3) 0.90189(17) 0.0609(12) Uani 1 1 d .
H1WA H 1.3946 0.6357 0.9058 0.091 Uiso 1 1 d R
H1WB H 1.3693 0.5437 0.9152 0.091 Uiso 1 1 d R
O7 O 1.13758(18) 0.5934(3) 0.85613(15) 0.0422(9) Uani 1 1 d .
N3 N 1.2550(2) 0.9385(3) 0.64280(16) 0.0397(11) Uani 1 1 d .
C23 C 1.0643(2) 0.6197(3) 0.7764(2) 0.0299(11) Uani 1 1 d .
N2 N 1.17550(19) 1.0294(3) 0.71619(15) 0.0285(9) Uani 1 1 d .
C11 C 1.2240(3) 0.8817(4) 0.6805(2) 0.0328(11) Uani 1 1 d .
O1 O 1.21897(16) 0.7682(3) 0.87276(14) 0.0388(9) Uani 1 1 d .
C22 C 1.1332(3) 0.6123(3) 0.8049(2) 0.0320(11) Uani 1 1 d .
O2 O 1.19431(17) 0.8134(3) 0.96826(14) 0.0476(10) Uani 1 1 d .
N1 N 1.1672(2) 1.2237(3) 0.70093(17) 0.0348(10) Uani 1 1 d .
C16 C 1.0687(3) 0.8831(4) 0.8471(2) 0.0334(11) Uani 1 1 d .
C25 C 1.0588(3) 0.6206(4) 0.7180(2) 0.0349(12) Uani 1 1 d .
H25A H 1.0984 0.6223 0.6967 0.042 Uiso 1 1 calc R
C9 C 1.1507(3) 0.8824(4) 0.7662(2) 0.0323(11) Uani 1 1 d .
H9A H 1.1579 0.8158 0.7710 0.039 Uiso 1 1 calc R
C21 C 0.9966(3) 0.8819(4) 0.8409(2) 0.0448(14) Uani 1 1 d .
H21A H 0.9761 0.9129 0.8102 0.054 Uiso 1 1 calc R
C24 C 1.0049(3) 0.6191(4) 0.8082(2) 0.0361(12) Uani 1 1 d .
H24A H 1.0082 0.6176 0.8471 0.043 Uiso 1 1 calc R
C6 C 1.1353(2) 1.0791(4) 0.7517(2) 0.0345(11) Uani 1 1 d .
C10 C 1.1821(2) 0.9326(4) 0.72250(19) 0.0290(10) Uani 1 1 d .
C5 C 1.1300(2) 1.1861(4) 0.7431(2) 0.0323(11) Uani 1 1 d .
C18 C 1.0562(2) 0.7897(4) 0.9321(2) 0.0353(12) Uani 1 1 d .
H18A H 1.0759 0.7593 0.9633 0.042 Uiso 1 1 calc R
C17 C 1.0975(2) 0.8365(4) 0.89412(19) 0.0307(11) Uani 1 1 d .
O6 O 0.9280(3) 0.7967(4) 1.02033(18) 0.0824(16) Uani 1 1 d .
C19 C 0.9855(2) 0.7876(4) 0.9240(2) 0.0353(12) Uani 1 1 d .
C12 C 1.2293(3) 0.7808(4) 0.6788(2) 0.0381(12) Uani 1 1 d .
H12A H 1.2075 0.7434 0.7057 0.046 Uiso 1 1 calc R
C8 C 1.1087(2) 0.9335(4) 0.80247(19) 0.0319(11) Uani 1 1 d .
C2 C 1.1265(3) 1.3828(4) 0.7267(3) 0.0563(17) Uani 1 1 d .
H2A H 1.1262 1.4498 0.7202 0.068 Uiso 1 1 calc R
O5 O 0.8692(2) 0.7097(4) 0.9476(2) 0.0854(17) Uani 1 1 d .
O4 O 0.9707(3) 0.6434(4) 0.9910(3) 0.102(2) Uani 1 1 d .
C20 C 0.9554(3) 0.8352(5) 0.8797(2) 0.0466(14) Uani 1 1 d .
H20A H 0.9077 0.8364 0.8754 0.056 Uiso 1 1 calc R
C4 C 1.0904(3) 1.2461(4) 0.7769(2) 0.0492(15) Uani 1 1 d .
H4A H 1.0648 1.2185 0.8054 0.059 Uiso 1 1 calc R
C7 C 1.1005(3) 1.0321(4) 0.7944(2) 0.0370(12) Uani 1 1 d .
H7A H 1.0716 1.0676 0.8175 0.044 Uiso 1 1 calc R
C15 C 1.2938(4) 0.8930(5) 0.6031(3) 0.066(2) Uani 1 1 d .
H15A H 1.3175 0.9314 0.5777 0.080 Uiso 1 1 calc R
C14 C 1.2994(3) 0.7942(5) 0.5992(3) 0.0632(19) Uani 1 1 d .
H14A H 1.3251 0.7663 0.5708 0.076 Uiso 1 1 calc R
C13 C 1.2666(3) 0.7354(5) 0.6376(2) 0.0497(15) Uani 1 1 d .
H13A H 1.2697 0.6677 0.6358 0.060 Uiso 1 1 calc R
C3 C 1.0885(3) 1.3441(5) 0.7688(3) 0.0540(16) Uani 1 1 d .
H3A H 1.0620 1.3840 0.7915 0.065 Uiso 1 1 calc R
O3W O 1.4810(2) 0.6925(5) 0.8849(2) 0.100(2) Uani 1 1 d .
O7W O 1.1023(3) 0.5518(5) 0.9822(2) 0.105(2) Uani 1 1 d .
O6W O 0.8499(3) 0.5182(4) 0.8954(2) 0.1001(18) Uani 1 1 d .
O5W O 1.3692(4) 0.4803(5) 0.9938(2) 0.147(3) Uani 1 1 d .
O4W O 1.4772(5) 0.8948(6) 0.8899(3) 0.144(3) 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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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
O1W Lu1 O1 107.21(14) . .
O1W Lu1 O2W 74.74(14) . .
O1 Lu1 O2W 81.07(12) . .
O1W Lu1 O8 154.78(15) . .
O1 Lu1 O8 83.53(12) . .
O2W Lu1 O8 130.19(13) . .
O1W Lu1 O7 147.93(15) . .
O1 Lu1 O7 77.31(13) . .
O2W Lu1 O7 74.71(13) . .
O8 Lu1 O7 55.72(12) . .
O1W Lu1 N3 89.47(16) . 4_746
O1 Lu1 N3 151.75(13) . 4_746
O2W Lu1 N3 81.63(13) . 4_746
O8 Lu1 N3 90.82(13) . 4_746
O7 Lu1 N3 76.67(14) . 4_746
O1W Lu1 N2 80.31(14) . 4_746
O1 Lu1 N2 138.16(12) . 4_746
O2W Lu1 N2 138.92(13) . 4_746
O8 Lu1 N2 76.84(12) . 4_746
O7 Lu1 N2 118.12(13) . 4_746
N3 Lu1 N2 65.86(13) 4_746 4_746
O1W Lu1 N1 79.06(15) . 4_746
O1 Lu1 N1 75.29(12) . 4_746
O2W Lu1 N1 137.37(13) . 4_746
O8 Lu1 N1 81.91(13) . 4_746
O7 Lu1 N1 131.48(13) . 4_746
N3 Lu1 N1 131.40(13) 4_746 4_746
N2 Lu1 N1 65.69(13) 4_746 4_746
O1W Lu1 C22 173.18(16) . .
O1 Lu1 C22 77.94(13) . .
O2W Lu1 C22 102.08(15) . .
O8 Lu1 C22 28.17(14) . .
O7 Lu1 C22 27.61(14) . .
N3 Lu1 C22 84.06(14) 4_746 .
N2 Lu1 C22 98.92(14) 4_746 .
N1 Lu1 C22 106.88(14) 4_746 .
O2 S1 O3 114.6(2) . .
O2 S1 O1 112.0(2) . .
O3 S1 O1 111.3(2) . .
O2 S1 C17 105.8(2) . .
O3 S1 C17 106.8(2) . .
O1 S1 C17 105.8(2) . .
O5 S2 O4 115.6(4) . .
O5 S2 O6 112.0(3) . .
O4 S2 O6 110.6(4) . .
O5 S2 C19 106.9(3) . .
O4 S2 C19 106.0(3) . .
O6 S2 C19 104.8(3) . .
C22 O8 Lu1 92.5(3) . .
N1 C1 C2 122.8(5) . .
C22 O7 Lu1 91.3(3) . .
C11 N3 C15 117.3(5) . .
C11 N3 Lu1 121.4(3) . 4_756
C15 N3 Lu1 121.3(4) . 4_756
C25 C23 C24 119.6(5) . .
C25 C23 C22 120.5(5) . .
C24 C23 C22 119.7(5) . .
C10 N2 C6 118.9(4) . .
C10 N2 Lu1 120.0(3) . 4_756
C6 N2 Lu1 121.0(3) . 4_756
N3 C11 C12 121.6(5) . .
N3 C11 C10 116.1(5) . .
C12 C11 C10 122.3(5) . .
S1 O1 Lu1 150.9(2) . .
O7 C22 O8 120.3(5) . .
O7 C22 C23 120.3(5) . .
O8 C22 C23 119.4(5) . .
O7 C22 Lu1 61.1(3) . .
O8 C22 Lu1 59.3(2) . .
C23 C22 Lu1 175.2(3) . .
C5 N1 C1 117.2(4) . .
C5 N1 Lu1 120.1(3) . 4_756
C1 N1 Lu1 122.6(3) . 4_756
C17 C16 C21 117.6(4) . .
C17 C16 C8 125.1(4) . .
C21 C16 C8 117.3(5) . .
C24 C25 C23 120.4(5) 2_756 .
C8 C9 C10 119.0(5) . .
C20 C21 C16 121.3(5) . .
C25 C24 C23 120.0(5) 2_756 .
N2 C6 C7 121.5(5) . .
N2 C6 C5 116.8(4) . .
C7 C6 C5 121.7(5) . .
N2 C10 C9 121.9(4) . .
N2 C10 C11 116.4(4) . .
C9 C10 C11 121.7(5) . .
N1 C5 C4 121.0(5) . .
N1 C5 C6 116.3(4) . .
C4 C5 C6 122.7(4) . .
C17 C18 C19 120.4(4) . .
C18 C17 C16 120.6(4) . .
C18 C17 S1 117.1(4) . .
C16 C17 S1 122.2(4) . .
C20 C19 C18 120.5(5) . .
C20 C19 S2 120.0(4) . .
C18 C19 S2 119.4(4) . .
C13 C12 C11 120.8(5) . .
C7 C8 C9 118.4(4) . .
C7 C8 C16 119.5(4) . .
C9 C8 C16 121.9(5) . .
C3 C2 C1 119.6(6) . .
C19 C20 C21 119.5(5) . .
C3 C4 C5 121.0(5) . .
C8 C7 C6 120.1(5) . .
C14 C15 N3 123.0(6) . .
C15 C14 C13 119.7(6) . .
C12 C13 C14 117.6(6) . .
C2 C3 C4 118.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O1W 2.243(4) .
Lu1 O1 2.267(3) .
Lu1 O2W 2.274(3) .
Lu1 O8 2.321(3) .
Lu1 O7 2.362(3) .
Lu1 N3 2.435(5) 4_746
Lu1 N2 2.466(4) 4_746
Lu1 N1 2.493(4) 4_746
Lu1 C22 2.696(5) .
S1 O2 1.445(4) .
S1 O3 1.447(4) .
S1 O1 1.471(3) .
S1 C17 1.778(5) .
S2 O5 1.408(5) .
S2 O4 1.417(5) .
S2 O6 1.463(5) .
S2 C19 1.778(5) .
O8 C22 1.274(6) .
C1 N1 1.359(6) .
C1 C2 1.376(8) .
O7 C22 1.250(6) .
N3 C11 1.341(6) .
N3 C15 1.371(7) .
N3 Lu1 2.435(5) 4_756
C23 C25 1.394(7) .
C23 C24 1.394(7) .
C23 C22 1.495(7) .
N2 C10 1.340(6) .
N2 C6 1.346(6) .
N2 Lu1 2.466(4) 4_756
C11 C12 1.385(7) .
C11 C10 1.477(7) .
N1 C5 1.351(6) .
N1 Lu1 2.493(4) 4_756
C16 C17 1.398(7) .
C16 C21 1.406(7) .
C16 C8 1.498(7) .
C25 C24 1.377(7) 2_756
C9 C8 1.389(7) .
C9 C10 1.397(6) .
C21 C20 1.389(7) .
C24 C25 1.377(7) 2_756
C6 C7 1.389(7) .
C6 C5 1.484(7) .
C5 C4 1.392(7) .
C18 C17 1.379(6) .
C18 C19 1.384(7) .
C19 C20 1.365(7) .
C12 C13 1.379(7) .
C8 C7 1.373(7) .
C2 C3 1.364(8) .
C4 C3 1.357(8) .
C15 C14 1.361(8) .
C14 C13 1.383(8) .
