#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:27:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/53/7235378.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_7235378
loop_
_publ_author_name
'Kyprianidou, Eleni J.'
'Lazarides, Theodore'
'Kaziannis, Spyridon'
'Kosmidis, Constantine'
'Itskos, Grigorios'
'Manos, Manolis J.'
'Tasiopoulos, Anastasios J.'
_publ_section_title
;
 Single crystal coordinating solvent exchange as a general method for the
 enhancement of the photoluminescence properties of lanthanide MOFs
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              5258
_journal_paper_doi               10.1039/c3ta14489e
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C22 H19 Eu N2 O9 S'
_chemical_formula_sum            'C22 H19 Eu N2 O9 S'
_chemical_formula_weight         639.43
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 97.912(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.0553(12)
_cell_length_b                   14.1152(7)
_cell_length_c                   13.4991(7)
_cell_measurement_reflns_used    4202
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6443
_cell_measurement_theta_min      3.0188
_cell_volume                     5483.6(5)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11221
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    2.411
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.802
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4823
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1480P)²+22.5312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2150
_refine_ls_wR_factor_ref         0.2263
_reflns_number_gt                3813
_reflns_number_total             4823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta14489e2.cif
_cod_data_source_block           UCY-8-merpdH2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7235378
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
Eu1 Eu 0.184341(14) 0.70591(3) 0.46130(3) 0.0349(2) Uani 1 1 d .
C1 C 0.0984(4) 0.7522(9) 0.5260(8) 0.054(3) Uani 1 1 d .
C2 C 0.0540(4) 0.7768(9) 0.5652(9) 0.055(3) Uani 1 1 d .
C3 C 0.0382(5) 0.8704(10) 0.5643(12) 0.086(4) Uani 1 1 d .
H3 H 0.0569 0.9183 0.5446 0.104 Uiso 1 1 calc R
C4 C -0.0029(5) 0.8931(10) 0.5908(11) 0.076(4) Uani 1 1 d .
H4 H -0.0132 0.9555 0.5866 0.091 Uiso 1 1 calc R
C5 C -0.0305(5) 0.8220(10) 0.6251(10) 0.067(3) Uani 1 1 d .
C6 C -0.0154(6) 0.7325(12) 0.6289(15) 0.100(6) Uani 1 1 d .
H6 H -0.0335 0.6856 0.6526 0.120 Uiso 1 1 calc R
C7 C 0.0275(5) 0.7072(10) 0.5978(14) 0.088(5) Uani 1 1 d .
H7 H 0.0374 0.6444 0.5996 0.106 Uiso 1 1 calc R
C8 C -0.0782(5) 0.8392(13) 0.6508(12) 0.086(4) Uani 1 1 d .
C9 C 0.2537(3) 0.5796(7) 0.5748(7) 0.044(2) Uani 1 1 d .
C10 C 0.2838(3) 0.5082(7) 0.6284(7) 0.041(2) Uani 1 1 d .
C11 C 0.3304(3) 0.5002(7) 0.6185(7) 0.045(2) Uani 1 1 d .
H11 H 0.3433 0.5425 0.5773 0.054 Uiso 1 1 calc R
C12 C 0.3578(3) 0.4323(7) 0.6672(8) 0.047(2) Uani 1 1 d .
C13 C 0.3397(4) 0.3744(7) 0.7394(7) 0.046(2) Uani 1 1 d .
H13 H 0.3587 0.3314 0.7780 0.055 Uiso 1 1 calc R
C14 C 0.2938(3) 0.3835(7) 0.7506(6) 0.039(2) Uani 1 1 d .
C15 C 0.2655(3) 0.4497(7) 0.6966(7) 0.042(2) Uani 1 1 d .
H15 H 0.2345 0.4552 0.7057 0.050 Uiso 1 1 calc R
C16 C 0.2738(3) 0.3234(8) 0.8272(7) 0.044(2) Uani 1 1 d .
C17 C 0.1192(15) 0.486(2) 0.380(3) 0.278(8) Uani 1 1 d DU
H17A H 0.0869 0.5017 0.3827 0.333 Uiso 1 1 calc R
H17B H 0.1315 0.4583 0.4438 0.333 Uiso 1 1 calc R
C18 C 0.1207(13) 0.412(3) 0.300(2) 0.290(7) Uani 1 1 d DU
H18 H 0.1029 0.3554 0.3136 0.348 Uiso 1 1 calc R
C19 C 0.1719(13) 0.392(3) 0.311(3) 0.295(8) Uani 1 1 d DU
H19A H 0.1860 0.4525 0.2993 0.354 Uiso 1 1 calc R
H19B H 0.1759 0.3527 0.2541 0.354 Uiso 1 1 calc R
C20 C 0.1587(8) 0.803(2) 0.2277(18) 0.194(6) Uani 1 1 d DU
C21 C 0.0698(9) 0.860(2) 0.178(2) 0.213(7) Uani 1 1 d DU
H21A H 0.0603 0.8093 0.2186 0.319 Uiso 1 1 calc R
H21B H 0.0523 0.8567 0.1126 0.319 Uiso 1 1 calc R
H21C H 0.0644 0.9195 0.2084 0.319 Uiso 1 1 calc R
C22 C 0.1298(9) 0.9295(19) 0.110(2) 0.202(7) Uani 1 1 d DU
H22A H 0.1016 0.9545 0.0744 0.303 Uiso 1 1 calc R
H22B H 0.1498 0.9089 0.0636 0.303 Uiso 1 1 calc R
H22C H 0.1451 0.9779 0.1527 0.303 Uiso 1 1 calc R
N1 N -0.0953(3) 0.9220(7) 0.6471(7) 0.056(2) Uani 1 1 d .
N2 N 0.1190(9) 0.8500(17) 0.1709(19) 0.201(6) Uani 1 1 d DU
O1 O 0.1136(3) 0.6689(6) 0.5411(6) 0.062(2) Uani 1 1 d .
O2 O 0.1202(3) 0.8137(6) 0.4860(7) 0.066(2) Uani 1 1 d .
O3 O 0.2107(2) 0.5648(5) 0.5536(5) 0.0497(17) Uani 1 1 d .
O4 O 0.2288(2) 0.8444(4) 0.4545(5) 0.0437(15) Uani 1 1 d .
O5 O 0.2327(2) 0.6591(5) 0.3428(5) 0.0505(18) Uani 1 1 d .
O6 O 0.1997(2) 0.7616(5) 0.6271(5) 0.0457(16) Uani 1 1 d .
O7 O 0.1441(4) 0.5738(17) 0.3685(7) 0.171(5) Uani 1 1 d DU
O8 O 0.1098(12) 0.443(2) 0.194(2) 0.295(8) Uani 1 1 d DU
H8 H 0.1335 0.4412 0.1668 0.442 Uiso 1 1 calc R
O9 O 0.1464(5) 0.7637(11) 0.3026(11) 0.125(4) Uani 1 1 d DU
S1 S 0.2096(7) 0.3408(14) 0.4142(13) 0.315(6) Uani 1 1 d DU
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'
Eu Eu -0.1578 3.6682 '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 Eu1 O6 74.1(2) . .
O4 Eu1 O5 79.9(2) . .
O6 Eu1 O5 133.1(2) . .
O4 Eu1 O9 82.6(4) . .
O6 Eu1 O9 137.2(4) . .
O5 Eu1 O9 74.6(4) . .
O4 Eu1 O3 124.6(2) . .
O6 Eu1 O3 77.3(3) . .
O5 Eu1 O3 86.7(2) . .
O9 Eu1 O3 144.1(4) . .
O4 Eu1 O7 146.9(3) . .
O6 Eu1 O7 138.9(4) . .
O5 Eu1 O7 74.2(3) . .
O9 Eu1 O7 71.1(6) . .
O3 Eu1 O7 74.5(5) . .
O4 Eu1 O2 85.5(2) . .
O6 Eu1 O2 73.3(3) . .
O5 Eu1 O2 142.7(3) . .
O9 Eu1 O2 69.5(4) . .
O3 Eu1 O2 129.1(2) . .
O7 Eu1 O2 102.9(4) . .
O4 Eu1 O1 132.7(2) . .
O6 Eu1 O1 73.7(2) . .
O5 Eu1 O1 146.4(3) . .
O9 Eu1 O1 98.7(4) . .
O3 Eu1 O1 80.1(3) . .
O7 Eu1 O1 72.5(3) . .
O2 Eu1 O1 52.4(3) . .
O4 Eu1 O4 75.5(2) . 7_566
O6 Eu1 O4 69.3(2) . 7_566
O5 Eu1 O4 66.8(2) . 7_566
O9 Eu1 O4 138.1(4) . 7_566
O3 Eu1 O4 50.1(2) . 7_566
O7 Eu1 O4 111.4(4) . 7_566
O2 Eu1 O4 141.4(3) . 7_566
O1 Eu1 O4 122.4(3) . 7_566
O4 Eu1 C1 109.4(3) . .
O6 Eu1 C1 71.9(3) . .
O5 Eu1 C1 154.8(3) . .
O9 Eu1 C1 83.2(4) . .
O3 Eu1 C1 105.2(3) . .
O7 Eu1 C1 87.4(4) . .
O2 Eu1 C1 25.9(3) . .
O1 Eu1 C1 26.5(3) . .
O4 Eu1 C1 137.6(3) 7_566 .
O4 Eu1 C9 100.5(3) . .
O6 Eu1 C9 71.5(3) . .
O5 Eu1 C9 75.9(2) . .
O9 Eu1 C9 149.3(4) . .
O3 Eu1 C9 24.6(2) . .
O7 Eu1 C9 92.8(5) . .
O2 Eu1 C9 141.0(3) . .
O1 Eu1 C9 101.1(3) . .
O4 Eu1 C9 25.5(2) 7_566 .
C1 Eu1 C9 123.1(3) . .
O4 Eu1 Eu1 40.94(16) . 7_566
O6 Eu1 Eu1 66.46(16) . 7_566
O5 Eu1 Eu1 68.30(17) . 7_566
O9 Eu1 Eu1 115.3(4) . 7_566
O3 Eu1 Eu1 84.16(16) . 7_566
O7 Eu1 Eu1 137.6(3) . 7_566
O2 Eu1 Eu1 118.9(2) . 7_566
O1 Eu1 Eu1 139.5(2) . 7_566
O4 Eu1 Eu1 34.59(13) 7_566 7_566
C1 Eu1 Eu1 134.0(2) . 7_566
C9 Eu1 Eu1 59.76(19) . 7_566
O2 C1 O1 122.3(9) . .
O2 C1 C2 120.4(11) . .
O1 C1 C2 117.1(10) . .
O2 C1 Eu1 60.3(5) . .
O1 C1 Eu1 62.1(5) . .
C2 C1 Eu1 177.3(9) . .
C7 C2 C3 119.0(11) . .
C7 C2 C1 120.0(11) . .
C3 C2 C1 120.9(11) . .
C4 C3 C2 122.1(13) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
C3 C4 C5 119.4(13) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C6 C5 C4 119.2(13) . .
C6 C5 C8 117.2(14) . .
C4 C5 C8 123.4(13) . .
C5 C6 C7 121.8(14) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C2 C7 C6 118.4(13) . .
C2 C7 H7 120.8 . .
C6 C7 H7 120.8 . .
N1 C8 C5 120.8(14) . .
O3 C9 O4 119.7(9) . 7_566
O3 C9 C10 120.5(9) . .
O4 C9 C10 119.8(9) 7_566 .
O3 C9 Eu1 53.0(5) . .
O4 C9 Eu1 66.6(5) 7_566 .
C10 C9 Eu1 173.2(7) . .
C11 C10 C15 118.8(9) . .
C11 C10 C9 122.5(8) . .
C15 C10 C9 118.7(8) . .
C12 C11 C10 121.8(9) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C13 119.4(8) . .
C11 C12 N1 119.3(9) . 3_545
C13 C12 N1 121.3(9) . 3_545
C14 C13 C12 118.5(9) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
C13 C14 C15 121.5(8) . .
C13 C14 C16 119.7(9) . .
C15 C14 C16 118.7(8) . .
C14 C15 C10 119.7(8) . .
C14 C15 H15 120.2 . .
C10 C15 H15 120.2 . .
O5 C16 O6 125.4(9) 6_566 4_546
O5 C16 C14 117.8(9) 6_566 .
O6 C16 C14 116.8(8) 4_546 .
O7 C17 C18 117(3) . .
O7 C17 H17A 108.1 . .
C18 C17 H17A 108.1 . .
O7 C17 H17B 108.1 . .
C18 C17 H17B 108.1 . .
H17A C17 H17B 107.3 . .
C19 C18 O8 103(2) . .
C19 C18 C17 101(4) . .
O8 C18 C17 117(4) . .
C19 C18 H18 111.7 . .
O8 C18 H18 111.7 . .
C17 C18 H18 111.7 . .
C18 C19 S1 130(3) . .
C18 C19 H19A 104.8 . .
S1 C19 H19A 104.8 . .
C18 C19 H19B 104.8 . .
S1 C19 H19B 104.8 . .
H19A C19 H19B 105.8 . .
O9 C20 N2 109.7(19) . .
N2 C21 H21A 109.5 . .
N2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N2 C22 H22A 109.5 . .
N2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C8 N1 C12 117.7(11) . 3_455
C22 N2 C20 116(2) . .
C22 N2 C21 104.9(5) . .
C20 N2 C21 136(2) . .
C1 O1 Eu1 91.5(6) . .
C1 O2 Eu1 93.8(7) . .
C9 O3 Eu1 102.4(6) . .
C9 O4 Eu1 163.2(7) 7_566 .
C9 O4 Eu1 87.9(6) 7_566 7_566
Eu1 O4 Eu1 104.5(2) . 7_566
C16 O5 Eu1 136.2(7) 6_565 .
C16 O6 Eu1 135.6(6) 4_556 .
C17 O7 Eu1 143.4(18) . .
C18 O8 H8 109.4 . .
C20 O9 Eu1 136.4(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O4 2.353(6) .
Eu1 O6 2.356(7) .
Eu1 O5 2.364(6) .
Eu1 O9 2.412(16) .
Eu1 O3 2.417(7) .
Eu1 O7 2.451(17) .
Eu1 O2 2.464(7) .
Eu1 O1 2.503(7) .
Eu1 O4 2.716(7) 7_566
Eu1 C1 2.832(10) .
Eu1 C9 2.956(10) .
Eu1 Eu1 4.0127(9) 7_566
C1 O2 1.240(14) .
C1 O1 1.262(15) .
C1 C2 1.501(14) .
C2 C7 1.358(18) .
C2 C3 1.399(17) .
C3 C4 1.332(18) .
C3 H3 0.9300 .
C4 C5 1.402(19) .
C4 H4 0.9300 .
C5 C6 1.34(2) .
C5 C8 1.493(18) .
C6 C7 1.41(2) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 N1 1.268(19) .
C9 O3 1.258(12) .
C9 O4 1.273(12) 7_566
C9 C10 1.459(14) .
C10 C11 1.384(13) .
C10 C15 1.394(13) .
C11 C12 1.356(14) .
C11 H11 0.9300 .
C12 C13 1.425(13) .
C12 N1 1.433(12) 3_545
C13 C14 1.368(13) .
C13 H13 0.9300 .
C14 C15 1.385(13) .
C14 C16 1.515(13) .
C15 H15 0.9300 .
C16 O5 1.263(12) 6_566
C16 O6 1.268(13) 4_546
C17 O7 1.454(5) .
C17 C18 1.505(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.501(5) .
C18 O8 1.501(5) .
C18 H18 0.9800 .
C19 S1 1.800(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 O9 1.249(5) .
C20 N2 1.452(5) .
C21 N2 1.453(5) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 N2 1.449(5) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
N1 C12 1.433(12) 3_455
O4 C9 1.273(12) 7_566
O4 Eu1 2.716(7) 7_566
O5 C16 1.263(12) 6_565
O6 C16 1.268(13) 4_556
O8 H8 0.8200 .
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 0.500 -0.017 477 72 ' '
2 0.500 1.000 -0.054 477 72 ' '
