#------------------------------------------------------------------------------
#$Date: 2023-05-30 01:55:12 +0300 (Tue, 30 May 2023) $
#$Revision: 284055 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/31/7713191.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_7713191
loop_
_publ_author_name
'Luo, Dan'
'He, Hongjie'
'Jing, Huiru'
'Ling, Yun'
'Jia, Yu'
'Yang, Yongtai'
'Liu, Xiaofeng'
'Chen, Zhenxia'
'Deng, Mingli'
_publ_section_title
;
 Nanosheets of two-dimensional photoluminescent Lanthanide
 phosphonocarboxylate frameworks decorated with free carboxylic groups for
 latent fingerprint imaging
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01173A
_journal_year                    2023
_chemical_formula_sum            'C14 H13 Eu O11 P2'
_chemical_formula_weight         571.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-11-24 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                98.2544(19)
_cell_angle_beta                 96.116(2)
_cell_angle_gamma                100.272(2)
_cell_formula_units_Z            2
_cell_length_a                   5.6152(7)
_cell_length_b                   9.4950(12)
_cell_length_c                   16.967(2)
_cell_measurement_reflns_used    3319
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.21
_cell_volume                     872.75(19)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4513
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.211
_exptl_absorpt_coefficient_mu    3.838
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_description       layer
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.500
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.745
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.745
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0907P)²+5.3517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3029
_reflns_number_total             3346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01173a2.cif
_cod_data_source_block           171122a
_cod_original_cell_volume        872.74(19)
_cod_database_code               7713191
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.927
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 1.12574(4) 0.31112(2) 1.00053(2) 0.01127(11) Uani 1 1 d . . . . .
P1 P 1.3155(2) 0.52105(14) 0.88724(7) 0.0114(3) Uani 1 1 d . . . . .
P2 P 0.8066(2) 0.04675(14) 1.11251(8) 0.0128(3) Uani 1 1 d . . . . .
O1 O 1.4143(7) 0.3903(4) 0.9095(2) 0.0200(8) Uani 1 1 d . . . . .
O2 O 1.0984(7) 0.5295(4) 0.9345(2) 0.0143(7) Uani 1 1 d . . . . .
O3 O 1.5176(7) 0.6588(4) 0.9078(2) 0.0188(8) Uani 1 1 d . . . . .
O4 O 1.4819(11) 0.2526(6) 0.6000(3) 0.0400(12) Uani 1 1 d . . . . .
O5 O 1.2921(13) 0.3555(8) 0.5082(3) 0.0567(18) Uani 1 1 d . . . . .
H5 H 1.284284 0.280605 0.476435 0.085 Uiso 1 1 calc R U . . .
O6 O 0.7430(8) 0.2217(4) 0.9162(3) 0.0244(9) Uani 1 1 d . . . . .
H6A H 0.625266 0.265118 0.908396 0.037 Uiso 1 1 d R U . . .
H6B H 0.676909 0.138385 0.923493 0.037 Uiso 1 1 d R U . . .
O7 O 0.9713(7) 0.1749(4) 1.0911(2) 0.0196(8) Uani 1 1 d . . . . .
O8 O 0.8123(8) -0.0982(4) 1.0645(2) 0.0197(8) Uani 1 1 d . . . . .
O9 O 0.5348(7) 0.0685(4) 1.1023(2) 0.0212(8) Uani 1 1 d . . . . .
H9A H 0.532433 0.153734 1.099511 0.032 Uiso 1 1 calc R U . . .
O10 O 0.5392(11) 0.2451(6) 1.3972(3) 0.0441(13) Uani 1 1 d . . . . .
O11 O 0.7138(12) 0.1357(7) 1.4879(3) 0.0547(17) Uani 1 1 d . . . . .
H11A H 0.629958 0.176617 1.516813 0.082 Uiso 1 1 calc R U . . .
C1 C 1.3406(12) 0.3321(7) 0.5803(4) 0.0291(14) Uani 1 1 d . . . . .
C2 C 1.2168(11) 0.4068(6) 0.6425(3) 0.0212(12) Uani 1 1 d . . . . .
C3 C 1.0212(12) 0.4700(7) 0.6198(3) 0.0266(13) Uani 1 1 d . . . . .
H3 H 0.962880 0.462283 0.565620 0.032 Uiso 1 1 calc R U . . .
C4 C 0.9124(12) 0.5446(8) 0.6779(4) 0.0294(14) Uani 1 1 d . . . . .
H4 H 0.781247 0.586720 0.662487 0.035 Uiso 1 1 calc R U . . .
C5 C 0.9985(11) 0.5566(6) 0.7587(3) 0.0227(12) Uani 1 1 d . . . . .
H5A H 0.923625 0.606139 0.797173 0.027 Uiso 1 1 calc R U . . .
C6 C 1.1966(10) 0.4951(6) 0.7828(3) 0.0154(10) Uani 1 1 d . . . . .
C7 C 1.3048(11) 0.4185(6) 0.7238(3) 0.0197(11) Uani 1 1 d . . . . .
H7 H 1.435210 0.375541 0.738903 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6754(13) 0.1636(7) 1.4174(3) 0.0293(14) Uani 1 1 d . . . . .
C9 C 0.8094(12) 0.0939(7) 1.3560(3) 0.0241(12) Uani 1 1 d . . . . .
C10 C 0.7531(11) 0.1048(6) 1.2753(3) 0.0213(12) Uani 1 1 d . . . . .
H10 H 0.635556 0.157014 1.260023 0.026 Uiso 1 1 calc R U . . .
C11 C 0.8743(10) 0.0368(6) 1.2170(3) 0.0163(10) Uani 1 1 d . . . . .
C12 C 1.0497(12) -0.0411(7) 1.2409(4) 0.0269(13) Uani 1 1 d . . . . .
H12 H 1.130003 -0.086814 1.202633 0.032 Uiso 1 1 calc R U . . .
C13 C 1.1058(14) -0.0509(8) 1.3216(4) 0.0372(17) Uani 1 1 d . . . . .
H13 H 1.225496 -0.101301 1.337360 0.045 Uiso 1 1 calc R U . . .
C14 C 0.9827(14) 0.0145(8) 1.3783(4) 0.0331(15) Uani 1 1 d . . . . .
H14 H 1.016464 0.005092 1.431952 0.040 Uiso 1 1 calc R U . . .
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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
O8 Eu1 O7 84.81(14) 2_757 . ?
O8 Eu1 O3 92.35(14) 2_757 2_867 ?
O7 Eu1 O3 81.11(14) . 2_867 ?
O8 Eu1 O2 156.16(15) 2_757 2_767 ?
O7 Eu1 O2 79.88(13) . 2_767 ?
O3 Eu1 O2 103.12(13) 2_867 2_767 ?
O8 Eu1 O6 78.55(14) 2_757 . ?
O7 Eu1 O6 87.10(15) . . ?
O3 Eu1 O6 165.74(14) 2_867 . ?
O2 Eu1 O6 82.51(13) 2_767 . ?
O8 Eu1 O1 77.46(14) 2_757 . ?
O7 Eu1 O1 155.86(14) . . ?
O3 Eu1 O1 83.37(13) 2_867 . ?
O2 Eu1 O1 121.82(13) 2_767 . ?
O6 Eu1 O1 105.00(15) . . ?
O8 Eu1 O2 123.83(13) 2_757 . ?
O7 Eu1 O2 145.24(13) . . ?
O3 Eu1 O2 113.37(13) 2_867 . ?
O2 Eu1 O2 66.33(14) 2_767 . ?
O6 Eu1 O2 80.88(13) . . ?
O1 Eu1 O2 58.62(12) . . ?
O8 Eu1 P1 100.90(10) 2_757 . ?
O7 Eu1 P1 174.22(10) . . ?
O3 Eu1 P1 99.37(10) 2_867 . ?
O2 Eu1 P1 94.43(9) 2_767 . ?
O6 Eu1 P1 93.17(11) . . ?
O1 Eu1 P1 29.08(9) . . ?
O2 Eu1 P1 29.54(8) . . ?
O8 Eu1 P1 105.46(11) 2_757 2_867 ?
O7 Eu1 P1 98.83(11) . 2_867 ?
O3 Eu1 P1 21.19(9) 2_867 2_867 ?
O2 Eu1 P1 94.93(9) 2_767 2_867 ?
O6 Eu1 P1 173.06(11) . 2_867 ?
O1 Eu1 P1 70.84(10) . 2_867 ?
O2 Eu1 P1 92.18(9) . 2_867 ?
P1 Eu1 P1 80.57(3) . 2_867 ?
O8 Eu1 Eu1 150.70(10) 2_757 2_767 ?
O7 Eu1 Eu1 113.84(10) . 2_767 ?
O3 Eu1 Eu1 112.06(9) 2_867 2_767 ?
O2 Eu1 Eu1 34.33(9) 2_767 2_767 ?
O6 Eu1 Eu1 80.04(10) . 2_767 ?
O1 Eu1 Eu1 89.11(9) . 2_767 ?
O2 Eu1 Eu1 32.00(8) . 2_767 ?
P1 Eu1 Eu1 60.59(2) . 2_767 ?
P1 Eu1 Eu1 94.19(2) 2_867 2_767 ?
O1 P1 O3 110.3(2) . . ?
O1 P1 O2 105.1(2) . . ?
O3 P1 O2 113.3(2) . . ?
O1 P1 C6 112.1(2) . . ?
O3 P1 C6 109.2(2) . . ?
O2 P1 C6 106.8(2) . . ?
O1 P1 Eu1 51.34(15) . . ?
O3 P1 Eu1 128.14(15) . . ?
O2 P1 Eu1 53.79(14) . . ?
C6 P1 Eu1 122.63(18) . . ?
O1 P1 Eu1 78.76(17) . 2_867 ?
O3 P1 Eu1 33.42(15) . 2_867 ?
O2 P1 Eu1 113.10(15) . 2_867 ?
C6 P1 Eu1 134.09(18) . 2_867 ?
Eu1 P1 Eu1 99.43(3) . 2_867 ?
O8 P2 O7 115.6(2) . . ?
O8 P2 O9 107.5(2) . . ?
O7 P2 O9 109.8(2) . . ?
O8 P2 C11 108.2(2) . . ?
O7 P2 C11 110.6(2) . . ?
O9 P2 C11 104.5(2) . . ?
P1 O1 Eu1 99.58(19) . . ?
P1 O2 Eu1 144.4(2) . 2_767 ?
P1 O2 Eu1 96.67(17) . . ?
Eu1 O2 Eu1 113.67(13) 2_767 . ?
P1 O3 Eu1 125.4(2) . 2_867 ?
P2 O7 Eu1 152.4(2) . . ?
P2 O8 Eu1 172.3(3) . 2_757 ?
O4 C1 O5 124.0(6) . . ?
O4 C1 C2 119.6(5) . . ?
O5 C1 C2 116.4(6) . . ?
C3 C2 C7 120.1(5) . . ?
C3 C2 C1 120.1(5) . . ?
C7 C2 C1 119.7(5) . . ?
C4 C3 C2 120.0(5) . . ?
C3 C4 C5 120.3(6) . . ?
C6 C5 C4 120.6(5) . . ?
C5 C6 C7 118.9(5) . . ?
C5 C6 P1 119.7(4) . . ?
C7 C6 P1 121.3(4) . . ?
C6 C7 C2 120.1(5) . . ?
O10 C8 O11 124.5(6) . . ?
O10 C8 C9 119.0(5) . . ?
O11 C8 C9 116.5(6) . . ?
C14 C9 C10 119.8(5) . . ?
C14 C9 C8 120.6(5) . . ?
C10 C9 C8 119.6(5) . . ?
C9 C10 C11 119.9(5) . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 P2 119.2(4) . . ?
C10 C11 P2 121.4(4) . . ?
C13 C12 C11 120.5(6) . . ?
C14 C13 C12 119.7(6) . . ?
C13 C14 C9 120.7(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O8 2.262(4) 2_757 ?
Eu1 O7 2.290(4) . ?
Eu1 O3 2.348(4) 2_867 ?
Eu1 O2 2.363(3) 2_767 ?
Eu1 O6 2.394(4) . ?
Eu1 O1 2.451(4) . ?
Eu1 O2 2.515(4) . ?
Eu1 P1 3.0954(13) . ?
Eu1 P1 3.4761(14) 2_867 ?
Eu1 Eu1 4.0841(6) 2_767 ?
P1 O1 1.526(4) . ?
P1 O3 1.541(4) . ?
P1 O2 1.536(4) . ?
P1 C6 1.792(5) . ?
P2 O8 1.503(4) . ?
P2 O7 1.504(4) . ?
P2 O9 1.571(4) . ?
P2 C11 1.793(5) . ?
O4 C1 1.241(8) . ?
O5 C1 1.285(8) . ?
O10 C8 1.238(8) . ?
O11 C8 1.266(8) . ?
C1 C2 1.489(8) . ?
C2 C3 1.388(9) . ?
C2 C7 1.395(8) . ?
C3 C4 1.389(9) . ?
C4 C5 1.385(8) . ?
C5 C6 1.396(8) . ?
C6 C7 1.407(7) . ?
C8 C9 1.496(8) . ?
C9 C14 1.387(9) . ?
C9 C10 1.396(8) . ?
C10 C11 1.405(8) . ?
C11 C12 1.393(8) . ?
C12 C13 1.393(9) . ?
C13 C14 1.382(9) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O10 0.82 2.10 2.661(7) 125.2 1_654
O6 H6A O1 0.85 1.82 2.653(5) 166.9 1_455
O6 H6B O9 0.84 2.07 2.870(6) 158.8 2_657
O9 H9A O3 0.82 1.87 2.685(5) 172.5 2_767
O11 H11A O4 0.82 1.84 2.642(7) 166.8 1_456
C5 H5A O7 0.93 2.54 3.303(7) 139.4 2_767
C12 H12 O6 0.93 2.47 3.386(7) 167.9 2_757
