#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/54/7055406.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_7055406
loop_
_publ_author_name
'Liu, Qing-Ling'
'Yang, Li-Jing'
'Luo, Yang-Hui'
'Sun, Baiwang'
_publ_section_title
;
 Lanthanide-based coordination compounds assembled by
 4-(4-carboxyphenyl)-1,2,4-triazole: synthesis, structures, Hirshfeld
 surface and luminescence properties
;
_journal_issue                   4
_journal_name_full               'New J. Chem.'
_journal_page_first              3892
_journal_page_last               3898
_journal_paper_doi               10.1039/C5NJ03499J
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C18 H18 Lu N6 O7, 2(H2 O)'
_chemical_formula_sum            'C18 H22 Lu N6 O9'
_chemical_formula_weight         641.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-25 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.35(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.218(4)
_cell_length_b                   14.370(3)
_cell_length_c                   9.954(2)
_cell_measurement_reflns_used    2781
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.416
_cell_measurement_theta_min      1.715
_cell_volume                     3016.4(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_number            2781
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.416
_diffrn_reflns_theta_min         1.715
_exptl_absorpt_coefficient_mu    3.319
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.512
_refine_diff_density_min         -2.402
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2186
_reflns_number_total             2764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj03499j1.cif
_cod_data_source_block           X
_cod_database_code               7055406
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_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   0.354
_shelx_estimated_absorpt_t_max   0.560
_platon_squeeze_void_probe_radius 1.20
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Lu Lu 0.5000 -0.01763(5) 0.2500 0.0307(3) Uani 1 2 d S T P
O1 O 0.5859(3) 0.0279(6) 0.1511(7) 0.0377(18) Uani 1 1 d . . .
N1 N 0.9469(5) 0.2354(10) 0.0406(13) 0.065(3) Uani 1 1 d . . .
C1 C 0.8959(6) 0.2019(11) 0.0870(15) 0.061(4) Uani 1 1 d . . .
H1B H 0.8914 0.1954 0.1784 0.073 Uiso 1 1 calc R U .
N2 N 0.9317(5) 0.2402(8) -0.1005(15) 0.063(3) Uani 1 1 d . . .
C2 C 0.8739(6) 0.2082(11) -0.1307(17) 0.068(4) Uani 1 1 d . . .
H2B H 0.8519 0.2061 -0.2168 0.082 Uiso 1 1 calc R U .
O2 O 0.5000 0.1414(8) 0.2500 0.054(3) Uani 1 2 d S T P
H2A H 0.5220 0.1710 0.1978 0.064 Uiso 1 1 d R U .
O3 O 0.4325(3) -0.0230(6) 0.0708(9) 0.046(2) Uani 1 1 d . . .
N3 N 0.8511(5) 0.1782(8) -0.0131(11) 0.054(3) Uani 1 1 d . . .
C3 C 0.7893(5) 0.1385(8) 0.0030(11) 0.037 Uani 1 1 d . . .
O4 O 0.5415(4) -0.1508(6) 0.1580(8) 0.048(2) Uani 1 1 d . . .
H4C H 0.5840 -0.1618 0.1984 0.072 Uiso 1 1 d R U .
H4D H 0.5415 -0.1421 0.0624 0.072 Uiso 1 1 d R U .
C4 C 0.7503(6) 0.1150(11) -0.1170(15) 0.061(4) Uani 1 1 d . . .
H4B H 0.7641 0.1207 -0.2021 0.073 Uiso 1 1 calc R U .
C5 C 0.6887(5) 0.0822(10) -0.0989(12) 0.050(3) Uani 1 1 d . . .
H5A H 0.6612 0.0662 -0.1745 0.060 Uiso 1 1 calc R U .
C6 C 0.6694(5) 0.0737(8) 0.0227(11) 0.035(2) Uani 1 1 d . . .
C7 C 0.7084(6) 0.0933(10) 0.1372(12) 0.050(3) Uani 1 1 d . . .
H7A H 0.6947 0.0839 0.2217 0.060 Uiso 1 1 calc R U .
C8 C 0.7690(5) 0.1273(11) 0.1267(14) 0.062(4) Uani 1 1 d . . .
H8A H 0.7956 0.1423 0.2043 0.074 Uiso 1 1 calc R U .
C9 C 0.6022(4) 0.0386(7) 0.0364(11) 0.028(2) Uani 1 1 d . . .
O5 O 0.8004(9) 0.2595(14) 0.4781(11) 0.153(8) Uani 1 1 d D . .
H5B H 0.828(8) 0.290(15) 0.437(19) 0.183 Uiso 1 1 d D U .
H5C H 0.774(8) 0.233(16) 0.417(16) 0.183 Uiso 1 1 d D 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'
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'
Lu Lu -0.4720 5.8584 '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 Lu O3 175.9(5) 2_655 .
O3 Lu O1 83.0(3) 2_655 .
O3 Lu O1 98.2(3) . .
O3 Lu O1 98.2(3) 2_655 2_655
O3 Lu O1 83.0(3) . 2_655
O1 Lu O1 146.4(4) . 2_655
O3 Lu O2 92.1(2) 2_655 .
O3 Lu O2 92.1(2) . .
O1 Lu O2 73.2(2) . .
O1 Lu O2 73.2(2) 2_655 .
O3 Lu O4 92.9(3) 2_655 .
O3 Lu O4 83.7(3) . .
O1 Lu O4 73.1(3) . .
O1 Lu O4 139.8(3) 2_655 .
O2 Lu O4 145.0(2) . .
O3 Lu O4 83.7(3) 2_655 2_655
O3 Lu O4 92.9(3) . 2_655
O1 Lu O4 139.8(3) . 2_655
O1 Lu O4 73.1(3) 2_655 2_655
O2 Lu O4 145.0(2) . 2_655
O4 Lu O4 69.9(4) . 2_655
C9 O1 Lu 139.3(7) . .
C1 N1 N2 105.1(11) . .
N1 C1 N3 112.0(13) . .
N1 C1 H1B 124.0 . .
N3 C1 H1B 124.0 . .
C2 N2 N1 108.5(12) . .
N2 C2 N3 108.6(14) . .
N2 C2 H2B 125.7 . .
N3 C2 H2B 125.7 . .
Lu O2 H2A 120.0 . .
C9 O3 Lu 170.6(8) 5_655 .
C1 N3 C2 105.3(10) . .
C1 N3 C3 126.2(11) . .
C2 N3 C3 128.2(11) . .
C8 C3 C4 121.4(11) . .
C8 C3 N3 121.7(10) . .
C4 C3 N3 116.8(10) . .
Lu O4 H4C 110.3 . .
Lu O4 H4D 108.8 . .
H4C O4 H4D 109.5 . .
C3 C4 C5 115.6(12) . .
C3 C4 H4B 122.2 . .
C5 C4 H4B 122.2 . .
C6 C5 C4 121.9(12) . .
C6 C5 H5A 119.0 . .
C4 C5 H5A 119.0 . .
C5 C6 C7 121.6(10) . .
C5 C6 C9 119.8(10) . .
C7 C6 C9 118.6(10) . .
C6 C7 C8 119.4(12) . .
C6 C7 H7A 120.3 . .
C8 C7 H7A 120.3 . .
C3 C8 C7 119.9(12) . .
C3 C8 H8A 120.0 . .
C7 C8 H8A 120.0 . .
O1 C9 O3 124.5(9) . 5_655
O1 C9 C6 118.8(9) . .
O3 C9 C6 116.8(9) 5_655 .
H5C O5 H5B 108(3) . .
H5C O5 H5C 0(10) . .
H5B O5 H5C 108(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu O3 2.162(8) 2_655
Lu O3 2.162(8) .
Lu O1 2.262(7) .
Lu O1 2.262(7) 2_655
Lu O2 2.286(12) .
Lu O4 2.336(8) .
Lu O4 2.336(8) 2_655
O1 C9 1.238(13) .
N1 C1 1.315(15) .
N1 N2 1.407(17) .
C1 N3 1.343(16) .
C1 H1B 0.9300 .
N2 C2 1.313(16) .
C2 N3 1.384(18) .
C2 H2B 0.9300 .
O2 H2A 0.8500 .
O3 C9 1.248(13) 5_655
N3 C3 1.456(14) .
C3 C8 1.359(17) .
C3 C4 1.416(18) .
O4 H4C 0.9600 .
O4 H4D 0.9601 .
C4 C5 1.418(15) .
C4 H4B 0.9300 .
C5 C6 1.327(16) .
C5 H5A 0.9300 .
C6 C7 1.362(15) .
C6 C9 1.532(13) .
C7 C8 1.389(16) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 O3 1.248(13) 5_655
O5 H5C 0.87(2) .
O5 H5B 0.87(2) .
O5 H5C 0.87(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N2 N1 C1 N3 4.8(18) .
C1 N1 N2 C2 -1.2(17) .
N1 N2 C2 N3 -2.7(17) .
N1 C1 N3 C2 -6.4(17) .
N1 C1 N3 C3 179.6(13) .
N2 C2 N3 C1 5.4(17) .
N2 C2 N3 C3 179.3(12) .
C1 N3 C3 C8 5(2) .
C2 N3 C3 C8 -168.0(15) .
C1 N3 C3 C4 -177.4(14) .
C2 N3 C3 C4 10(2) .
C8 C3 C4 C5 2(2) .
N3 C3 C4 C5 -176.0(12) .
C3 C4 C5 C6 0(2) .
C4 C5 C6 C7 -2(2) .
C4 C5 C6 C9 179.6(12) .
C5 C6 C7 C8 3(2) .
C9 C6 C7 C8 -178.5(12) .
C4 C3 C8 C7 -1(2) .
N3 C3 C8 C7 176.9(13) .
C6 C7 C8 C3 -2(2) .
Lu O1 C9 O3 -0.2(18) 5_655
Lu O1 C9 C6 179.5(7) .
C5 C6 C9 O1 177.4(11) .
C7 C6 C9 O1 -0.9(16) .
C5 C6 C9 O3 -2.9(16) 5_655
C7 C6 C9 O3 178.8(11) 5_655
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 -0.025 405 34 ' '
2 0.500 0.500 0.004 405 34 ' '
