#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/53/7035381.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_7035381
loop_
_publ_author_name
'Zhang, Chuanqi'
'Yan, Yan'
'Pan, Qinhe'
'Sun, Libo'
'He, Hongming'
'Liu, Yunling'
'Liang, Zhiqiang'
'Li, Jiyang'
_publ_section_title
;
 A microporous lanthanum metal-organic framework as a bi-functional
 chemosensor for the detection of picric acid and Fe(3+) ions.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13340
_journal_page_last               13346
_journal_paper_doi               10.1039/c5dt01065a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C25 H0 La O8 S2'
_chemical_formula_weight         631.28
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13qg3d
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-21 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.966(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.400(4)
_cell_length_b                   13.8787(19)
_cell_length_c                   13.5790(16)
_cell_measurement_reflns_used    4026
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.34
_cell_volume                     6081.0(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21624
_diffrn_reflns_theta_full        26.67
_diffrn_reflns_theta_max         26.67
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.8209
_exptl_absorpt_correction_T_min  0.7640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         2.509
_refine_diff_density_min         -2.283
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6316
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1166P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1751
_reflns_number_gt                4744
_reflns_number_total             6316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01065a2.cif
_cod_data_source_block           y
_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/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035381.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7035381
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
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.812078(4) 0.212598(11) 0.561368(11) 0.02077(4) Uani 1 1 d . . .
O1 O 0.76805(6) 0.17953(19) 0.68232(16) 0.0391(6) Uani 1 1 d . . .
O2 O 0.79333(6) 0.24808(17) 0.37414(15) 0.0318(6) Uani 1 1 d . . .
O3 O 0.73352(6) 0.14352(15) 0.46732(15) 0.0292(5) Uani 1 1 d . . .
O4 O 0.78787(6) 0.05402(16) 0.46750(18) 0.0368(6) Uani 1 1 d . A .
O5 O 0.86644(6) 0.32911(17) 0.52088(18) 0.0440(6) Uani 1 1 d . A .
O6 O 0.88019(6) 0.17395(19) 0.51709(18) 0.0448(7) Uani 1 1 d . A .
O7 O 0.84781(9) 0.0809(2) 0.6772(2) 0.0617(9) Uani 1 1 d . . .
O8 O 0.84581(10) 0.2993(2) 0.72257(19) 0.0686(11) Uani 1 1 d D . .
C1 C 0.42611(2) 0.21684(7) 0.96648(6) 0.0332(9) Uani 1 1 d G . .
C2 C 0.45567(2) 0.28786(7) 0.96861(7) 0.0478(11) Uani 1 1 d G . .
C3 C 0.49127(2) 0.26642(6) 0.93794(7) 0.0507(11) Uani 1 1 d G . .
C4 C 0.49732(2) 0.17397(7) 0.90513(6) 0.0355(8) Uani 1 1 d G . .
C5 C 0.46776(2) 0.10295(7) 0.90300(7) 0.0391(9) Uani 1 1 d G . .
C6 C 0.43216(2) 0.12439(7) 0.93367(7) 0.0380(9) Uani 1 1 d G . .
C7 C 0.53665(2) 0.15092(7) 0.87572(7) 0.0332(8) Uani 1 1 d G . .
C8 C 0.56045(2) 0.22227(7) 0.84513(7) 0.0407(9) Uani 1 1 d G . .
C9 C 0.59837(2) 0.20177(8) 0.82653(7) 0.0407(9) Uani 1 1 d G . .
C10 C 0.61407(3) 0.10765(8) 0.83673(8) 0.0296(8) Uani 1 1 d G . .
C11 C 0.58999(3) 0.03437(8) 0.86093(9) 0.0336(8) Uani 1 1 d G . .
C12 C 0.55188(2) 0.05554(7) 0.88176(8) 0.0369(9) Uani 1 1 d G . .
C13 C 0.65639(3) 0.08990(9) 0.82510(9) 0.0263(7) Uani 1 1 d G . .
C14 C 0.67299(3) 0.14593(10) 0.76086(9) 0.0294(8) Uani 1 1 d G . .
C15 C 0.71407(3) 0.13567(11) 0.75604(10) 0.0275(7) Uani 1 1 d G . .
C16 C 0.73919(3) 0.06726(11) 0.81805(11) 0.0280(8) Uani 1 1 d G . .
C17 C 0.72259(3) 0.00772(10) 0.87922(11) 0.0268(7) Uani 1 1 d G . .
C18 C 0.68127(3) 0.01675(9) 0.88314(10) 0.0274(8) Uani 1 1 d G . .
C19 C 0.73097(9) 0.1940(2) 0.6816(2) 0.0301(8) Uani 1 1 d . . .
C20 C 0.74994(8) 0.0676(2) 0.4429(2) 0.0264(7) Uani 1 1 d . . .
C21 C 0.88851(9) 0.2617(3) 0.5045(3) 0.0351(9) Uani 1 1 d . . .
C22 C 0.8131(2) -0.0442(5) 0.6936(5) 0.1100(15) Uani 0.694(2) 1 d PDU A 1
C22' C 0.8122(3) -0.0844(10) 0.6734(13) 0.110(2) Uani 0.306(2) 1 d PDU A 2
S1 S 0.84120(6) 0.02561(14) 0.76452(14) 0.0851(5) Uani 0.694(2) 1 d PDU A 1
S1' S 0.85064(15) -0.0285(4) 0.6850(4) 0.0987(12) Uani 0.306(2) 1 d PDU A 2
S2 S 0.85670(11) 0.2963(3) 0.83016(19) 0.1102(10) Uani 0.50 1 d PDU A 1
S2' S 0.82653(12) 0.3258(3) 0.8153(2) 0.1287(12) Uani 0.50 1 d PDU A 2
C23 C 0.8757(3) -0.0455(7) 0.8225(8) 0.1522(18) Uani 0.694(2) 1 d PDU A 1
C23' C 0.8850(5) -0.0526(18) 0.7831(11) 0.151(2) Uani 0.306(2) 1 d PDU A 2
C24 C 0.90361(19) 0.2877(10) 0.8786(9) 0.2639(18) Uani 0.50 1 d PDU A 1
C24' C 0.8305(3) 0.2495(6) 0.8978(6) 0.150(4) Uani 0.50 1 d PDU A 2
C25 C 0.8508(3) 0.3983(5) 0.8833(7) 0.2612(18) Uani 0.50 1 d PDU A 1
C25' C 0.8689(4) 0.3832(14) 0.859(2) 0.2622(16) Uani 0.50 1 d PDU A 2
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'
La La -0.2871 2.4523 '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'
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 La1 O8 82.50(8) 7_656 .
O3 La1 O2 72.54(7) 7_656 .
O8 La1 O2 137.14(9) . .
O3 La1 O7 149.32(8) 7_656 .
O8 La1 O7 76.53(9) . .
O2 La1 O7 137.28(9) . .
O3 La1 O1 79.08(7) 7_656 .
O8 La1 O1 73.91(9) . .
O2 La1 O1 131.60(7) . .
O7 La1 O1 73.78(9) . .
O3 La1 O6 132.83(8) 7_656 .
O8 La1 O6 94.58(10) . .
O2 La1 O6 78.87(7) . .
O7 La1 O6 71.68(9) . .
O1 La1 O6 145.28(7) . .
O3 La1 O4 120.69(6) 7_656 .
O8 La1 O4 149.46(8) . .
O2 La1 O4 72.57(8) . .
O7 La1 O4 73.97(8) . .
O1 La1 O4 90.32(8) . .
O6 La1 O4 83.60(7) . .
O3 La1 O5 84.25(7) 7_656 .
O8 La1 O5 72.75(9) . .
O2 La1 O5 70.59(7) . .
O7 La1 O5 110.00(8) . .
O1 La1 O5 144.28(8) . .
O6 La1 O5 50.70(8) . .
O4 La1 O5 125.25(8) . .
O3 La1 O3 74.73(7) 7_656 .
O8 La1 O3 136.78(9) . .
O2 La1 O3 69.03(7) . .
O7 La1 O3 106.11(8) . .
O1 La1 O3 66.08(6) . .
O6 La1 O3 127.76(7) . .
O4 La1 O3 48.42(6) . .
O5 La1 O3 138.42(6) . .
O3 La1 C21 108.22(9) 7_656 .
O8 La1 C21 83.84(10) . .
O2 La1 C21 72.14(8) . .
O7 La1 C21 91.66(10) . .
O1 La1 C21 155.61(8) . .
O6 La1 C21 25.61(9) . .
O4 La1 C21 104.61(9) . .
O5 La1 C21 25.13(9) . .
O3 La1 C21 137.98(8) . .
O3 La1 C20 98.19(7) 7_656 .
O8 La1 C20 151.13(9) . .
O2 La1 C20 68.59(8) . .
O7 La1 C20 89.93(8) . .
O1 La1 C20 77.88(8) . .
O6 La1 C20 105.33(8) . .
O4 La1 C20 23.69(7) . .
O5 La1 C20 136.12(8) . .
O3 La1 C20 24.74(7) . .
C21 La1 C20 122.46(9) . .
O3 La1 La1 39.82(4) 7_656 7_656
O8 La1 La1 113.98(8) . 7_656
O2 La1 La1 65.44(5) . 7_656
O7 La1 La1 133.98(7) . 7_656
O1 La1 La1 67.57(4) . 7_656
O6 La1 La1 144.08(5) . 7_656
O4 La1 La1 82.08(4) . 7_656
O5 La1 La1 115.92(5) . 7_656
O3 La1 La1 34.91(4) . 7_656
C21 La1 La1 132.74(6) . 7_656
C20 La1 La1 58.77(5) . 7_656
C19 O1 La1 135.25(19) . .
C19 O2 La1 134.0(2) 7_656 .
C20 O3 La1 156.26(17) . 7_656
C20 O3 La1 89.20(15) . .
La1 O3 La1 105.27(7) 7_656 .
C20 O4 La1 99.94(18) . .
C21 O5 La1 92.8(2) . .
C21 O6 La1 94.0(2) . .
S1 O7 S1' 56.3(2) . .
S1 O7 La1 137.58(19) . .
S1' O7 La1 141.5(2) . .
S2 O8 S2' 40.5(2) . .
S2 O8 La1 146.1(2) . .
S2' O8 La1 128.3(2) . .
C2 C1 C6 120.0 . .
C2 C1 C21 120.21(14) . 8_456
C6 C1 C21 119.72(14) . 8_456
C3 C2 C1 120.0 . .
C2 C3 C4 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 C7 120.6 . .
C3 C4 C7 119.4 . .
C4 C5 C6 120.0 . .
C5 C6 C1 120.0 . .
C8 C7 C12 117.2 . .
C8 C7 C4 122.1 . .
C12 C7 C4 120.7 . .
C9 C8 C7 121.7 . .
C8 C9 C10 120.7 . .
C11 C10 C9 118.8 . .
C11 C10 C13 122.0 . .
C9 C10 C13 119.1 . .
C10 C11 C12 120.3 . .
C11 C12 C7 121.0 . .
C14 C13 C18 118.7 . .
C14 C13 C10 121.4 . .
C18 C13 C10 119.9 . .
C13 C14 C15 121.9 . .
C16 C15 C14 119.0 . .
C16 C15 C19 119.79(12) . .
C14 C15 C19 121.12(12) . .
C17 C16 C15 119.7 . .
C16 C17 C18 121.4 . .
C16 C17 C20 118.75(12) . 6_556
C18 C17 C20 119.88(12) . 6_556
C17 C18 C13 119.0 . .
O2 C19 O1 126.4(3) 7_656 .
O2 C19 C15 117.0(3) 7_656 .
O1 C19 C15 116.6(2) . .
O4 C20 O3 122.4(3) . .
O4 C20 C17 118.4(2) . 6
O3 C20 C17 119.1(2) . 6
O4 C20 La1 56.38(15) . .
O3 C20 La1 66.06(14) . .
C17 C20 La1 174.10(18) 6 .
O5 C21 O6 122.4(3) . .
O5 C21 C1 119.8(3) . 8
O6 C21 C1 117.8(3) . 8
O5 C21 La1 62.09(17) . .
O6 C21 La1 60.40(17) . .
C1 C21 La1 175.12(19) 8 .
O7 S1 C22 91.1(3) . .
O7 S1 C23 119.2(5) . .
C22 S1 C23 99.9(5) . .
C22' S1' O7 118.8(6) . .
C22' S1' C23' 114.1(11) . .
O7 S1' C23' 107.0(10) . .
O8 S2 C24 113.9(5) . .
O8 S2 C25 114.0(4) . .
C24 S2 C25 96.0(6) . .
C24' S2' O8 116.3(5) . .
C24' S2' C25' 99.9(9) . .
O8 S2' C25' 84.8(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O3 2.480(2) 7_656
La1 O8 2.497(3) .
La1 O2 2.505(2) .
La1 O7 2.503(3) .
La1 O1 2.514(2) .
La1 O6 2.556(2) .
La1 O4 2.567(2) .
La1 O5 2.594(2) .
La1 O3 2.7756(19) .
La1 C21 2.932(3) .
La1 C20 3.037(3) .
La1 La1 4.1812(5) 7_656
O1 C19 1.252(4) .
O2 C19 1.250(4) 7_656
O3 C20 1.271(4) .
O3 La1 2.480(2) 7_656
O4 C20 1.238(3) .
O5 C21 1.247(4) .
O6 C21 1.270(4) .
O7 S1 1.477(3) .
O7 S1' 1.524(6) .
O8 S2 1.412(4) .
O8 S2' 1.598(5) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C21 1.506(3) 8_456
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C4 C7 1.5028 .
C5 C6 1.3900 .
C7 C8 1.3984 .
C7 C12 1.4129 .
C8 C9 1.3836 .
C9 C10 1.4009 .
C10 C11 1.3876 .
C10 C13 1.4831 .
C11 C12 1.4045 .
C13 C14 1.3866 .
C13 C18 1.4156 .
C14 C15 1.3978 .
C15 C16 1.3963 .
C15 C19 1.513(3) .
C16 C17 1.3850 .
C17 C18 1.4004 .
C17 C20 1.506(3) 6_556
C19 O2 1.249(4) 7_656
C20 C17 1.506(4) 6
C21 C1 1.506(3) 8
C22 S1 1.510(7) .
C22' S1' 1.472(12) .
S1 C23 1.566(9) .
S1' C23' 1.553(13) .
S2 C24 1.539(7) .
S2 C25 1.624(8) .
S2' C24' 1.521(8) .
S2' C25' 1.599(13) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.007 567 120 ' '
2 0.250 0.750 0.000 33 2 ' '
3 0.500 0.500 0.038 567 120 ' '
4 0.750 0.250 0.000 33 2 ' '
5 0.250 0.250 0.500 33 1 ' '
6 0.750 0.750 0.500 33 1 ' '
