#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:17:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180472 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/41/7214184.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_7214184
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            'C22 H15 Lu N3 O9 S2'
_chemical_formula_weight         704.46
_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                 118.078(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.858(3)
_cell_length_b                   18.452(2)
_cell_length_c                   13.7432(18)
_cell_measurement_reflns_used    1446
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      2.69
_cell_volume                     4443.1(10)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0873
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13097
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    4.695
_exptl_absorpt_correction_T_max  0.3531
_exptl_absorpt_correction_T_min  0.3064
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4828
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0467
_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)+(0.0429P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                3262
_reflns_number_total             4828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42091d.txt
_cod_data_source_block           13
_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_cell_volume        4443.2(10)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7214184
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 0.150250(19) 0.187188(18) 0.27257(3) 0.02385(12) Uani 1 1 d .
S2 S 0.04618(11) 0.11987(11) -0.60280(16) 0.0258(5) Uani 1 1 d .
S1 S 0.19562(16) 0.26840(17) -0.2183(2) 0.0539(8) Uani 1 1 d .
O4 O -0.0365(3) 0.1227(3) -0.6639(4) 0.0284(13) Uani 1 1 d .
O7 O 0.1825(3) 0.2922(3) 0.3802(4) 0.0298(13) Uani 1 1 d .
N2 N 0.1298(4) 0.1696(4) 0.0845(5) 0.0260(15) Uani 1 1 d .
C19 C 0.0694(4) 0.1310(4) -0.4625(6) 0.0236(17) Uani 1 1 d .
C6 C 0.0950(5) 0.2211(5) 0.0073(7) 0.0299(19) Uani 1 1 d .
C16 C 0.1076(5) 0.1476(5) -0.2400(7) 0.0297(19) Uani 1 1 d .
N3 N 0.2001(4) 0.0731(3) 0.2465(5) 0.0277(15) Uani 1 1 d .
N1 N 0.0794(4) 0.2858(4) 0.1486(6) 0.0339(17) Uani 1 1 d .
O5 O 0.0802(3) 0.1821(3) -0.6306(5) 0.0392(15) Uani 1 1 d .
C17 C 0.1310(5) 0.1972(5) -0.2933(7) 0.033(2) Uani 1 1 d .
C20 C 0.0487(5) 0.0795(4) -0.4104(7) 0.033(2) Uani 1 1 d .
H20A H 0.0223 0.0385 -0.4488 0.040 Uiso 1 1 calc R
C21 C 0.0672(5) 0.0880(5) -0.2994(7) 0.037(2) Uani 1 1 d .
H21A H 0.0521 0.0529 -0.2651 0.044 Uiso 1 1 calc R
C10 C 0.1567(4) 0.1109(4) 0.0569(6) 0.0243(18) Uani 1 1 d .
O3 O 0.2409(3) 0.2755(4) -0.2752(5) 0.0460(17) Uani 1 1 d .
O8 O 0.2585(3) 0.3391(3) 0.5475(5) 0.0349(14) Uani 1 1 d .
C22 C 0.2334(5) 0.2881(4) 0.4800(7) 0.0287(19) Uani 1 1 d .
C9 C 0.1503(5) 0.1030(5) -0.0479(7) 0.030(2) Uani 1 1 d .
H9A H 0.1687 0.0614 -0.0657 0.036 Uiso 1 1 calc R
O2 O 0.2403(5) 0.2420(5) -0.1090(7) 0.099(3) Uani 1 1 d U
C18 C 0.1122(4) 0.1900(4) -0.4032(6) 0.0281(18) Uani 1 1 d .
H18A H 0.1282 0.2245 -0.4372 0.034 Uiso 1 1 calc R
C7 C 0.0888(5) 0.2162(5) -0.0973(6) 0.031(2) Uani 1 1 d .
H7A H 0.0657 0.2532 -0.1483 0.038 Uiso 1 1 calc R
C5 C 0.0630(5) 0.2835(5) 0.0418(7) 0.035(2) Uani 1 1 d .
C15 C 0.2384(5) 0.0259(5) 0.3296(7) 0.040(2) Uani 1 1 d .
H15A H 0.2435 0.0372 0.3987 0.048 Uiso 1 1 calc R
O6 O 0.0771(4) 0.0518(3) -0.6098(5) 0.0477(17) Uani 1 1 d .
C11 C 0.1955(4) 0.0557(4) 0.1464(7) 0.0283(18) Uani 1 1 d .
C8 C 0.1167(5) 0.1571(5) -0.1248(6) 0.0276(19) Uani 1 1 d .
O1 O 0.1522(6) 0.3298(5) -0.2252(11) 0.137(5) Uani 1 1 d .
C12 C 0.2244(5) -0.0082(5) 0.1313(7) 0.038(2) Uani 1 1 d .
H12A H 0.2180 -0.0200 0.0616 0.046 Uiso 1 1 calc R
C4 C 0.0172(7) 0.3355(5) -0.0336(8) 0.056(3) Uani 1 1 d .
H4A H 0.0057 0.3327 -0.1074 0.067 Uiso 1 1 calc R
C13 C 0.2626(5) -0.0548(5) 0.2172(8) 0.045(2) Uani 1 1 d .
H13A H 0.2831 -0.0977 0.2072 0.054 Uiso 1 1 calc R
C14 C 0.2699(6) -0.0366(5) 0.3191(9) 0.052(3) Uani 1 1 d .
H14A H 0.2959 -0.0669 0.3795 0.063 Uiso 1 1 calc R
C1 C 0.0516(6) 0.3420(5) 0.1821(9) 0.053(3) Uani 1 1 d .
H1A H 0.0641 0.3453 0.2562 0.064 Uiso 1 1 calc R
C2 C 0.0058(7) 0.3942(6) 0.1111(9) 0.067(4) Uani 1 1 d .
H2A H -0.0139 0.4312 0.1362 0.081 Uiso 1 1 calc R
C3 C -0.0106(8) 0.3914(6) 0.0038(10) 0.082(4) Uani 1 1 d .
H3A H -0.0407 0.4272 -0.0448 0.099 Uiso 1 1 calc R
O1W O 0.0960(18) 0.4373(12) -0.157(3) 0.49(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
O3 Lu1 O8 77.6(2) 7 7_556
O3 Lu1 O5 145.8(2) 7 1_556
O8 Lu1 O5 76.1(2) 7_556 1_556
O3 Lu1 O7 76.2(2) 7 .
O8 Lu1 O7 69.86(19) 7_556 .
O5 Lu1 O7 74.46(19) 1_556 .
O3 Lu1 O4 142.13(19) 7 2_554
O8 Lu1 O4 127.00(19) 7_556 2_554
O5 Lu1 O4 72.02(18) 1_556 2_554
O7 Lu1 O4 135.57(18) . 2_554
O3 Lu1 N3 79.2(2) 7 .
O8 Lu1 N3 78.9(2) 7_556 .
O5 Lu1 N3 116.3(2) 1_556 .
O7 Lu1 N3 143.5(2) . .
O4 Lu1 N3 78.7(2) 2_554 .
O3 Lu1 N1 91.0(2) 7 .
O8 Lu1 N1 143.4(2) 7_556 .
O5 Lu1 N1 97.2(2) 1_556 .
O7 Lu1 N1 73.7(2) . .
O4 Lu1 N1 82.4(2) 2_554 .
N3 Lu1 N1 133.4(2) . .
O3 Lu1 N2 74.8(2) 7 .
O8 Lu1 N2 139.1(2) 7_556 .
O5 Lu1 N2 138.7(2) 1_556 .
O7 Lu1 N2 129.8(2) . .
O4 Lu1 N2 68.31(19) 2_554 .
N3 Lu1 N2 66.7(2) . .
N1 Lu1 N2 66.8(2) . .
O6 S2 O4 113.6(4) . .
O6 S2 O5 114.0(4) . .
O4 S2 O5 110.8(4) . .
O6 S2 C19 106.0(4) . .
O4 S2 C19 105.6(3) . .
O5 S2 C19 106.1(3) . .
O1 S1 O2 113.9(7) . .
O1 S1 O3 114.2(6) . .
O2 S1 O3 111.3(5) . .
O1 S1 C17 107.7(5) . .
O2 S1 C17 106.2(5) . .
O3 S1 C17 102.4(4) . .
S2 O4 Lu1 150.4(3) . 2_554
C22 O7 Lu1 118.5(5) . .
C10 N2 C6 118.2(7) . .
C10 N2 Lu1 121.2(5) . .
C6 N2 Lu1 120.5(5) . .
C20 C19 C18 119.4(7) . .
C20 C19 S2 120.2(6) . .
C18 C19 S2 120.3(6) . .
N2 C6 C7 122.2(8) . .
N2 C6 C5 115.5(7) . .
C7 C6 C5 122.3(8) . .
C17 C16 C21 117.5(8) . .
C17 C16 C8 124.9(7) . .
C21 C16 C8 117.3(7) . .
C15 N3 C11 116.2(7) . .
C15 N3 Lu1 122.8(5) . .
C11 N3 Lu1 120.8(5) . .
C5 N1 C1 117.8(8) . .
C5 N1 Lu1 120.2(6) . .
C1 N1 Lu1 121.9(6) . .
S2 O5 Lu1 130.5(3) . 1_554
C18 C17 C16 122.0(8) . .
C18 C17 S1 117.0(6) . .
C16 C17 S1 120.7(6) . .
C19 C20 C21 120.3(7) . .
C16 C21 C20 121.0(8) . .
N2 C10 C9 121.5(7) . .
N2 C10 C11 115.9(7) . .
C9 C10 C11 122.5(7) . .
S1 O3 Lu1 148.6(4) . 7
C22 O8 Lu1 118.1(5) . 7_556
O8 C22 O7 126.5(8) . .
O8 C22 C22 118.0(9) . 7_556
O7 C22 C22 115.5(9) . 7_556
C8 C9 C10 119.6(8) . .
C17 C18 C19 119.6(7) . .
C8 C7 C6 119.5(8) . .
N1 C5 C4 121.9(8) . .
N1 C5 C6 116.6(8) . .
C4 C5 C6 121.5(8) . .
N3 C15 C14 124.4(9) . .
C12 C11 N3 121.2(8) . .
C12 C11 C10 123.4(8) . .
N3 C11 C10 115.4(7) . .
C7 C8 C9 118.9(7) . .
C7 C8 C16 121.3(8) . .
C9 C8 C16 119.6(7) . .
C13 C12 C11 120.8(8) . .
C3 C4 C5 118.4(9) . .
C12 C13 C14 118.4(9) . .
C15 C14 C13 118.8(9) . .
N1 C1 C2 122.6(10) . .
C3 C2 C1 119.2(10) . .
C2 C3 C4 120.2(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O3 2.252(5) 7
Lu1 O8 2.327(6) 7_556
Lu1 O5 2.335(5) 1_556
Lu1 O7 2.337(5) .
Lu1 O4 2.361(5) 2_554
Lu1 N3 2.423(6) .
Lu1 N1 2.436(7) .
Lu1 N2 2.442(6) .
S2 O6 1.422(6) .
S2 O4 1.452(5) .
S2 O5 1.471(6) .
S2 C19 1.770(7) .
S1 O1 1.400(10) .
S1 O2 1.424(9) .
S1 O3 1.449(6) .
S1 C17 1.786(8) .
O4 Lu1 2.361(5) 2_554
O7 C22 1.267(9) .
N2 C10 1.339(9) .
N2 C6 1.347(10) .
C19 C20 1.364(10) .
C19 C18 1.386(10) .
C6 C7 1.388(11) .
C6 C5 1.496(11) .
C16 C17 1.383(11) .
C16 C21 1.379(11) .
C16 C8 1.517(10) .
N3 C15 1.350(10) .
N3 C11 1.374(10) .
N1 C5 1.347(10) .
N1 C1 1.353(11) .
O5 Lu1 2.335(5) 1_554
C17 C18 1.381(11) .
C20 C21 1.400(11) .
C10 C9 1.393(10) .
C10 C11 1.500(11) .
O3 Lu1 2.252(5) 7
O8 C22 1.248(9) .
O8 Lu1 2.327(6) 7_556
C22 C22 1.540(16) 7_556
C9 C8 1.377(11) .
C7 C8 1.356(11) .
C5 C4 1.390(12) .
C15 C14 1.352(12) .
C11 C12 1.369(11) .
C12 C13 1.366(12) .
C4 C3 1.377(13) .
C13 C14 1.380(13) .
C1 C2 1.369(13) .
C2 C3 1.353(14) .
