#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:24:06 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/82/4348281.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_4348281
loop_
_publ_author_name
'Meng, Xing'
'Song, Shu-Yan'
'Song, Xue-Zhi'
'Zhu, Min'
'Zhao, Shu-Na'
'Wu, Lan-Lan'
'Zhang, Hong-Jie'
_publ_section_title
;
 A Eu/Tb-codoped coordination polymer luminescent thermometer
;
_journal_issue                   10
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              757
_journal_paper_doi               10.1039/C4QI00122B
_journal_volume                  1
_journal_year                    2014
_chemical_formula_moiety         'C40 H36 Cl Eu N6 O17'
_chemical_formula_sum            'C40 H36 Cl Eu N6 O17'
_chemical_formula_weight         1060.16
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   15.181(5)
_cell_length_b                   15.181(5)
_cell_length_c                   23.369(5)
_cell_measurement_reflns_used    7702
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.53
_cell_measurement_theta_min      1.74
_cell_volume                     5386(3)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7702
_diffrn_reflns_theta_full        18.53
_diffrn_reflns_theta_max         18.53
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1047
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1395P)²+40.3831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2104
_refine_ls_wR_factor_ref         0.2326
_reflns_number_gt                734
_reflns_number_total             1047
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4qi00122b2.cif
_cod_data_source_block           Eu
_cod_database_code               4348281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
C1 C 0.206(2) 0.5752(15) 0.2795(10) 0.090(7) Uani 1 1 d .
C2 C 0.2143(15) 0.6667(14) 0.3055(8) 0.069(5) Uani 1 1 d .
C3 C 0.1432(13) 0.7226(15) 0.3019(7) 0.067(5) Uani 1 1 d .
H3 H 0.0911 0.7042 0.2848 0.081 Uiso 1 1 calc R
C4 C 0.1505(13) 0.8064(14) 0.3241(8) 0.066(5) Uani 1 1 d .
H4 H 0.1027 0.8444 0.3206 0.080 Uiso 1 1 calc R
C5 C 0.2893(14) 0.6970(16) 0.3308(10) 0.091(7) Uani 1 1 d .
H5 H 0.3390 0.6614 0.3332 0.110 Uiso 1 1 calc R
C6 C 0.2901(15) 0.7832(17) 0.3533(8) 0.078(6) Uani 1 1 d .
H6 H 0.3411 0.8035 0.3710 0.094 Uiso 1 1 calc R
C7 C 0.2248(12) 0.9229(11) 0.3769(8) 0.069(5) Uani 1 1 d .
H7A H 0.1738 0.9560 0.3641 0.083 Uiso 1 1 calc R
H7B H 0.2770 0.9538 0.3639 0.083 Uiso 1 1 calc R
C8 C 0.2250(12) 0.9202(10) 0.4404(8) 0.056(5) Uani 1 1 d .
C9 C 0.1487(11) 0.9076(10) 0.4699(7) 0.069(5) Uani 1 1 d .
H9 H 0.0963 0.8989 0.4501 0.082 Uiso 1 1 calc R
C10 C 0.3026(13) 0.9313(13) 0.4696(8) 0.088(6) Uani 1 1 d .
H10 H 0.3551 0.9388 0.4496 0.105 Uiso 1 1 calc R
N1 N 0.2227(12) 0.8354(11) 0.3504(6) 0.063(4) Uani 1 1 d .
N2 N 0.0000 0.5000 0.3717(13) 0.156(7) Uani 1 2 d SU
O1 O 0.1391(11) 0.5479(10) 0.2643(7) 0.098(6) Uani 1 1 d .
O2 O 0.2787(13) 0.5400(12) 0.2696(10) 0.175(9) Uani 1 1 d .
O1W O 0.216(4) 0.596(4) 0.5000 0.41(4) Uani 1 2 d S
O3 O -0.0236(12) 0.5657(9) 0.3458(6) 0.149(6) Uani 1 1 d U
O2W O 0.5000 0.5000 0.334(4) 0.32(4) Uani 1 4 d S
O4 O 0.0000 0.5000 0.4262(11) 0.180(8) Uani 1 2 d SU
Eu1 Eu 0.0000 0.5000 0.2500 0.0616(10) Uani 1 4 d S
Cl Cl 0.0000 1.0000 0.3509(4) 0.070(3) Uani 1 4 d S
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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1 C1 O2 125(2) . .
O1 C1 C2 122(2) . .
O2 C1 C2 113(3) . .
C5 C2 C3 118.3(18) . .
C5 C2 C1 123(2) . .
C3 C2 C1 118(2) . .
C2 C3 C4 119.0(17) . .
N1 C4 C3 122.9(17) . .
C2 C5 C6 118.8(18) . .
N1 C6 C5 122.7(17) . .
N1 C7 C8 113.4(14) . .
C9 C8 C10 119.8(17) . .
C9 C8 C7 120.5(15) . .
C10 C8 C7 119.7(16) . .
C8 C9 C9 120.4(10) . 10_556
C8 C10 C10 119.8(11) . 10_556
C6 N1 C4 118.2(16) . .
C6 N1 C7 121.0(18) . .
C4 N1 C7 120.8(18) . .
O3 N2 O3 121(3) 2_565 .
O3 N2 O4 119.7(14) 2_565 .
O3 N2 O4 119.7(14) . .
O3 N2 Eu1 60.3(14) 2_565 .
O3 N2 Eu1 60.3(14) . .
O4 N2 Eu1 180.000(3) . .
C1 O1 Eu1 170.1(17) . .
N2 O3 Eu1 94.4(15) . .
O1 Eu1 O1 91.26(12) . 15_455
O1 Eu1 O1 91.26(12) . 16
O1 Eu1 O1 162.9(8) 15_455 16
O1 Eu1 O1 162.9(8) . 2_565
O1 Eu1 O1 91.26(12) 15_455 2_565
O1 Eu1 O1 91.26(12) 16 2_565
O1 Eu1 O3 82.0(6) . 2_565
O1 Eu1 O3 73.2(5) 15_455 2_565
O1 Eu1 O3 123.8(5) 16 2_565
O1 Eu1 O3 82.6(6) 2_565 2_565
O1 Eu1 O3 123.8(5) . 16
O1 Eu1 O3 82.0(6) 15_455 16
O1 Eu1 O3 82.6(6) 16 16
O1 Eu1 O3 73.2(5) 2_565 16
O3 Eu1 O3 144.8(4) 2_565 16
O1 Eu1 O3 73.2(5) . 15_455
O1 Eu1 O3 82.6(6) 15_455 15_455
O1 Eu1 O3 82.0(6) 16 15_455
O1 Eu1 O3 123.8(5) 2_565 15_455
O3 Eu1 O3 144.8(4) 2_565 15_455
O3 Eu1 O3 50.6(6) 16 15_455
O1 Eu1 O3 82.6(6) . .
O1 Eu1 O3 123.8(5) 15_455 .
O1 Eu1 O3 73.2(5) 16 .
O1 Eu1 O3 82.0(6) 2_565 .
O3 Eu1 O3 50.6(6) 2_565 .
O3 Eu1 O3 144.8(4) 16 .
O3 Eu1 O3 144.8(4) 15_455 .
O1 Eu1 N2 81.5(4) . .
O1 Eu1 N2 98.5(4) 15_455 .
O1 Eu1 N2 98.5(4) 16 .
O1 Eu1 N2 81.5(4) 2_565 .
O3 Eu1 N2 25.3(3) 2_565 .
O3 Eu1 N2 154.7(3) 16 .
O3 Eu1 N2 154.7(3) 15_455 .
O3 Eu1 N2 25.3(3) . .
O1 Eu1 N2 98.5(4) . 15_455
O1 Eu1 N2 81.5(4) 15_455 15_455
O1 Eu1 N2 81.5(4) 16 15_455
O1 Eu1 N2 98.5(4) 2_565 15_455
O3 Eu1 N2 154.7(3) 2_565 15_455
O3 Eu1 N2 25.3(3) 16 15_455
O3 Eu1 N2 25.3(3) 15_455 15_455
O3 Eu1 N2 154.7(3) . 15_455
N2 Eu1 N2 180.000(1) . 15_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.15(3) .
C1 O2 1.25(3) .
C1 C2 1.52(3) .
C2 C5 1.36(2) .
C2 C3 1.38(2) .
C3 C4 1.38(2) .
C4 N1 1.33(2) .
C5 C6 1.41(3) .
C6 N1 1.29(2) .
C7 N1 1.47(2) .
C7 C8 1.49(2) .
C8 C9 1.36(2) .
C8 C10 1.37(2) .
C9 C9 1.41(3) 10_556
C10 C10 1.42(4) 10_556
N2 O3 1.220(18) 2_565
N2 O3 1.220(18) .
N2 O4 1.27(4) .
N2 Eu1 2.84(3) .
O1 Eu1 2.259(17) .
O3 Eu1 2.478(14) .
Eu1 O1 2.259(17) 15_455
Eu1 O1 2.259(17) 16
Eu1 O1 2.259(17) 2_565
Eu1 O3 2.478(14) 2_565
Eu1 O3 2.478(14) 16
Eu1 O3 2.478(14) 15_455
Eu1 N2 2.84(3) 15_455
