#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:54:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180404 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/73/7207376.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_7207376
loop_
_publ_author_name
'D'Vries, Richard F.'
'Iglesias, Marta'
'Snejko, Natalia'
'Alvarez-Garcia, Susana'
'Gutiérrez-Puebla, Enrique'
'Monge, M. Angeles'
_publ_section_title
;
 Mixed lanthanide succinate--sulfate 3D MOFs: catalysts in nitroaromatic
 reduction reactions and emitting materials
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1191
_journal_paper_doi               10.1039/c1jm14677g
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'C8 H12 O14 Pr2 S'
_chemical_formula_sum            'C8 H12 O14 Pr2 S'
_chemical_formula_weight         646.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.2330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7580(10)
_cell_length_b                   9.5881(8)
_cell_length_c                   12.9304(11)
_cell_measurement_reflns_used    7211
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.71
_cell_volume                     1484.1(2)
_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      571(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11810
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    6.707
_exptl_absorpt_correction_T_max  0.8502
_exptl_absorpt_correction_T_min  0.4328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224.0
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.615
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.376
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.376
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+23.7203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                2705
_reflns_number_total             3012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm14677g.txt
_cod_data_source_block           data2t_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7207376
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Pr1 Pr -0.04115(4) 0.15849(5) 0.38439(4) 0.01044(13) Uani 1 1 d .
Pr2 Pr 0.05132(4) 0.36598(5) 0.13085(3) 0.01038(13) Uani 1 1 d .
S1 S 0.24912(17) -0.0031(2) 0.50241(17) 0.0123(4) Uani 1 1 d .
O2 O 0.0598(5) 0.3621(6) 0.3353(5) 0.0164(13) Uani 1 1 d .
O6 O -0.0469(5) 0.1696(6) 0.1846(5) 0.0176(13) Uani 1 1 d .
O14 O 0.1635(5) 0.0994(7) 0.4404(5) 0.0207(14) Uani 1 1 d .
C1 C 0.1374(8) 0.4513(9) 0.3656(7) 0.0170(18) Uani 1 1 d .
O1 O 0.1699(6) 0.5065(7) 0.2932(5) 0.0242(15) Uani 1 1 d .
O12 O -0.2034(5) 0.1005(7) 0.4364(5) 0.0182(13) Uani 1 1 d .
C7 C -0.1392(7) 0.1031(8) 0.1435(7) 0.0117(17) Uani 1 1 d .
C6 C -0.1919(7) 0.0922(10) 0.0219(7) 0.0176(19) Uani 1 1 d .
H6A H -0.1411 0.0435 -0.0069 0.021 Uiso 1 1 calc R
H6B H -0.2028 0.1854 -0.0092 0.021 Uiso 1 1 calc R
C5 C -0.0025(7) 0.2586(9) -0.0935(7) 0.0152(18) Uani 1 1 d .
O11 O -0.1552(5) 0.4269(7) 0.0818(5) 0.0172(13) Uani 1 1 d .
O10 O 0.1926(6) 0.1954(7) 0.2388(5) 0.0259(16) Uani 1 1 d .
H10A H 0.2374 0.1236 0.2171 0.073 Uiso 1 1 d .
H10B H 0.1917 0.1723 0.3136 0.050 Uiso 1 1 d .
O9 O 0.2125(5) 0.4202(7) 0.0767(5) 0.0203(14) Uani 1 1 d .
O3 O -0.0005(6) 0.3111(7) 0.5464(5) 0.0254(15) Uani 1 1 d .
O13 O -0.1755(6) 0.3452(7) 0.2866(5) 0.0238(15) Uani 1 1 d .
H13A H -0.2171 0.4145 0.3151 0.071 Uiso 1 1 d .
H13B H -0.1854 0.3671 0.2084 0.049 Uiso 1 1 d .
O8 O 0.0261(5) 0.6140(6) 0.0789(5) 0.0158(13) Uani 1 1 d .
O5 O -0.1813(5) 0.0486(7) 0.2077(5) 0.0230(15) Uani 1 1 d .
C2 C 0.1968(8) 0.4833(10) 0.4842(7) 0.0202(19) Uani 1 1 d .
H2A H 0.1523 0.4528 0.5275 0.024 Uiso 1 1 calc R
H2B H 0.2087 0.5830 0.4943 0.024 Uiso 1 1 calc R
C8 C 0.0249(7) 0.2220(9) 0.6214(7) 0.0146(18) Uani 1 1 d .
O4 O 0.0257(5) 0.0929(6) 0.5963(5) 0.0178(13) Uani 1 1 d .
C4 C -0.0283(8) 0.2039(10) -0.2085(7) 0.0179(19) Uani 1 1 d .
H4A H -0.1047 0.2274 -0.2527 0.022 Uiso 1 1 calc R
H4B H -0.0214 0.1031 -0.2064 0.022 Uiso 1 1 calc R
O7 O 0.0425(6) 0.1837(7) -0.0110(5) 0.0257(15) Uani 1 1 d .
C3 C 0.0513(8) 0.2663(10) -0.2610(7) 0.020(2) Uani 1 1 d .
H3A H 0.0477 0.3672 -0.2580 0.024 Uiso 1 1 calc R
H3B H 0.1270 0.2382 -0.2185 0.024 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'
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'
Pr Pr -0.2180 2.8214 '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
O4 Pr1 O12 78.0(2) 3_556 .
O4 Pr1 O3 121.2(2) 3_556 .
O12 Pr1 O3 81.4(2) . .
O4 Pr1 O13 141.4(2) 3_556 .
O12 Pr1 O13 78.7(2) . .
O3 Pr1 O13 84.9(2) . .
O4 Pr1 O14 73.0(2) 3_556 .
O12 Pr1 O14 139.4(2) . .
O3 Pr1 O14 89.8(2) . .
O13 Pr1 O14 140.1(2) . .
O4 Pr1 O2 139.5(2) 3_556 .
O12 Pr1 O2 142.5(2) . .
O3 Pr1 O2 77.2(2) . .
O13 Pr1 O2 69.0(2) . .
O14 Pr1 O2 71.3(2) . .
O4 Pr1 O6 96.8(2) 3_556 .
O12 Pr1 O6 123.6(2) . .
O3 Pr1 O6 139.3(2) . .
O13 Pr1 O6 71.6(2) . .
O14 Pr1 O6 88.0(2) . .
O2 Pr1 O6 63.62(19) . .
O4 Pr1 O5 72.1(2) 3_556 .
O12 Pr1 O5 76.0(2) . .
O3 Pr1 O5 150.7(2) . .
O13 Pr1 O5 72.6(2) . .
O14 Pr1 O5 119.5(2) . .
O2 Pr1 O5 110.37(19) . .
O6 Pr1 O5 49.97(19) . .
O4 Pr1 O4 70.8(2) 3_556 .
O12 Pr1 O4 70.3(2) . .
O3 Pr1 O4 50.4(2) . .
O13 Pr1 O4 127.8(2) . .
O14 Pr1 O4 73.6(2) . .
O2 Pr1 O4 115.58(19) . .
O6 Pr1 O4 160.1(2) . .
O5 Pr1 O4 133.89(19) . .
O4 Pr1 C8 96.6(2) 3_556 .
O12 Pr1 C8 74.1(2) . .
O3 Pr1 C8 24.7(2) . .
O13 Pr1 C8 106.1(2) . .
O14 Pr1 C8 81.5(2) . .
O2 Pr1 C8 96.5(2) . .
O6 Pr1 C8 159.8(2) . .
O5 Pr1 C8 149.7(2) . .
O4 Pr1 C8 25.7(2) . .
O4 Pr1 C7 85.4(2) 3_556 .
O12 Pr1 C7 99.1(2) . .
O3 Pr1 C7 152.4(2) . .
O13 Pr1 C7 68.4(2) . .
O14 Pr1 C7 106.2(2) . .
O2 Pr1 C7 86.6(2) . .
O6 Pr1 C7 25.4(2) . .
O5 Pr1 C7 24.7(2) . .
O4 Pr1 C7 155.4(2) . .
C8 Pr1 C7 172.3(2) . .
O4 Pr1 Pr1 37.21(14) 3_556 3_556
O12 Pr1 Pr1 70.27(15) . 3_556
O3 Pr1 Pr1 84.01(15) . 3_556
O13 Pr1 Pr1 148.26(15) . 3_556
O14 Pr1 Pr1 69.41(14) . 3_556
O2 Pr1 Pr1 136.25(14) . 3_556
O6 Pr1 Pr1 132.16(14) . 3_556
O5 Pr1 Pr1 105.30(15) . 3_556
O4 Pr1 Pr1 33.62(13) . 3_556
C8 Pr1 Pr1 59.35(17) . 3_556
C7 Pr1 Pr1 122.36(16) . 3_556
O9 Pr2 O8 76.1(2) . .
O9 Pr2 O10 77.4(2) . .
O8 Pr2 O10 142.4(2) . .
O9 Pr2 O6 142.6(2) . .
O8 Pr2 O6 140.9(2) . .
O10 Pr2 O6 71.4(2) . .
O9 Pr2 O7 76.6(2) . .
O8 Pr2 O7 120.3(2) . .
O10 Pr2 O7 78.0(2) . .
O6 Pr2 O7 77.1(2) . .
O9 Pr2 O1 78.6(2) . .
O8 Pr2 O1 72.2(2) . .
O10 Pr2 O1 76.9(2) . .
O6 Pr2 O1 112.8(2) . .
O7 Pr2 O1 147.8(2) . .
O9 Pr2 O8 74.6(2) . 3_565
O8 Pr2 O8 70.8(2) . 3_565
O10 Pr2 O8 126.0(2) . 3_565
O6 Pr2 O8 107.81(19) . 3_565
O7 Pr2 O8 51.1(2) . 3_565
O1 Pr2 O8 138.4(2) . 3_565
O9 Pr2 O11 141.0(2) . .
O8 Pr2 O11 71.7(2) . .
O10 Pr2 O11 141.1(2) . .
O6 Pr2 O11 70.5(2) . .
O7 Pr2 O11 101.3(2) . .
O1 Pr2 O11 110.8(2) . .
O8 Pr2 O11 74.47(19) 3_565 .
O9 Pr2 O2 123.3(2) . .
O8 Pr2 O2 104.24(19) . .
O10 Pr2 O2 69.7(2) . .
O6 Pr2 O2 63.58(19) . .
O7 Pr2 O2 135.0(2) . .
O1 Pr2 O2 50.12(19) . .
O8 Pr2 O2 160.57(19) 3_565 .
O11 Pr2 O2 86.12(19) . .
O9 Pr2 C5 73.9(2) . .
O8 Pr2 C5 96.1(2) . .
O10 Pr2 C5 101.7(2) . .
O6 Pr2 C5 92.4(2) . .
O7 Pr2 C5 25.1(2) . .
O1 Pr2 C5 152.1(2) . .
O8 Pr2 C5 26.0(2) 3_565 .
O11 Pr2 C5 88.1(2) . .
O2 Pr2 C5 155.9(2) . .
O9 Pr2 C1 100.6(2) . .
O8 Pr2 C1 88.8(2) . .
O10 Pr2 C1 70.4(2) . .
O6 Pr2 C1 88.1(2) . .
O7 Pr2 C1 148.0(2) . .
O1 Pr2 C1 25.0(2) . .
O8 Pr2 C1 159.7(2) 3_565 .
O11 Pr2 C1 100.1(2) . .
O2 Pr2 C1 25.2(2) . .
C5 Pr2 C1 171.4(2) . .
O9 Pr2 Pr2 71.93(15) . 3_565
O8 Pr2 Pr2 36.15(13) . 3_565
O10 Pr2 Pr2 147.61(15) . 3_565
O6 Pr2 Pr2 131.18(14) . 3_565
O7 Pr2 Pr2 84.96(15) . 3_565
O1 Pr2 Pr2 106.42(15) . 3_565
O8 Pr2 Pr2 34.68(13) 3_565 3_565
O11 Pr2 Pr2 69.09(13) . 3_565
O2 Pr2 Pr2 137.48(14) . 3_565
C5 Pr2 Pr2 60.16(18) . 3_565
C1 Pr2 Pr2 124.99(16) . 3_565
O12 S1 O9 110.3(4) 3_556 2_545
O12 S1 O14 110.9(4) 3_556 .
O9 S1 O14 108.3(4) 2_545 .
O12 S1 O11 108.9(4) 3_556 4_666
O9 S1 O11 109.5(4) 2_545 4_666
O14 S1 O11 108.9(4) . 4_666
C1 O2 Pr1 148.7(6) . .
C1 O2 Pr2 93.3(5) . .
Pr1 O2 Pr2 114.7(2) . .
C7 O6 Pr2 137.7(5) . .
C7 O6 Pr1 95.7(5) . .
Pr2 O6 Pr1 118.1(2) . .
S1 O14 Pr1 143.2(4) . .
O1 C1 O2 118.5(8) . .
O1 C1 C2 119.8(8) . .
O2 C1 C2 121.5(8) . .
O1 C1 Pr2 57.1(4) . .
O2 C1 Pr2 61.5(4) . .
C2 C1 Pr2 171.2(6) . .
C1 O1 Pr2 97.9(5) . .
S1 O12 Pr1 145.3(4) 3_556 .
O5 C7 O6 118.6(7) . .
O5 C7 C6 122.2(7) . .
O6 C7 C6 119.2(8) . .
O5 C7 Pr1 60.1(4) . .
O6 C7 Pr1 58.9(4) . .
C6 C7 Pr1 173.6(6) . .
C7 C6 C2 113.8(7) . 4_565
O7 C5 O8 118.8(8) . 3_565
O7 C5 C4 121.5(8) . .
O8 C5 C4 119.6(8) 3_565 .
O7 C5 Pr2 58.3(5) . .
O8 C5 Pr2 60.5(4) 3_565 .
C4 C5 Pr2 179.2(6) . .
S1 O11 Pr2 144.4(4) 4_565 .
S1 O9 Pr2 144.9(4) 2 .
C8 O3 Pr1 100.2(5) . .
C5 O8 Pr2 153.0(5) 3_565 .
C5 O8 Pr2 93.5(5) 3_565 3_565
Pr2 O8 Pr2 109.2(2) . 3_565
C7 O5 Pr1 95.2(5) . .
C1 C2 C6 108.6(7) . 4_666
O3 C8 O4 119.1(8) . .
O3 C8 C3 120.1(8) . 1_556
O4 C8 C3 120.8(8) . 1_556
O3 C8 Pr1 55.2(4) . .
O4 C8 Pr1 63.9(4) . .
C3 C8 Pr1 174.5(6) 1_556 .
C8 O4 Pr1 160.4(6) . 3_556
C8 O4 Pr1 90.3(5) . .
Pr1 O4 Pr1 109.2(2) 3_556 .
C5 C4 C3 110.6(7) . .
C5 O7 Pr2 96.6(5) . .
C8 C3 C4 112.9(8) 1_554 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O4 2.424(6) 3_556
Pr1 O12 2.452(6) .
Pr1 O3 2.459(6) .
Pr1 O13 2.498(6) .
Pr1 O14 2.521(6) .
Pr1 O2 2.537(6) .
Pr1 O6 2.562(6) .
Pr1 O5 2.589(6) .
Pr1 O4 2.648(6) .
Pr1 C8 2.948(8) .
Pr1 C7 2.976(8) .
Pr2 O9 2.446(6) .
Pr2 O8 2.462(6) .
Pr2 O10 2.476(7) .
Pr2 O6 2.490(6) .
Pr2 O7 2.508(6) .
Pr2 O1 2.512(6) .
Pr2 O8 2.552(6) 3_565
Pr2 O11 2.555(6) .
Pr2 O2 2.609(6) .
Pr2 C5 2.928(8) .
Pr2 C1 2.963(9) .
S1 O12 1.468(6) 3_556
S1 O9 1.474(6) 2_545
S1 O14 1.482(6) .
S1 O11 1.488(6) 4_666
O2 C1 1.264(11) .
O6 C7 1.281(10) .
C1 O1 1.262(11) .
C1 C2 1.489(12) .
O12 S1 1.468(6) 3_556
C7 O5 1.249(10) .
C7 C6 1.485(11) .
C6 C2 1.516(12) 4_565
C5 O7 1.249(11) .
C5 O8 1.287(11) 3_565
C5 C4 1.501(12) .
O11 S1 1.488(6) 4_565
O9 S1 1.474(6) 2
O3 C8 1.249(11) .
O8 C5 1.287(11) 3_565
O8 Pr2 2.552(6) 3_565
C2 C6 1.516(12) 4_666
C8 O4 1.281(10) .
C8 C3 1.500(12) 1_556
O4 Pr1 2.424(6) 3_556
C4 C3 1.525(13) .
C3 C8 1.500(12) 1_554
