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#$Date: 2024-09-06 03:17:00 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/89/7248951.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_7248951
loop_
_publ_author_name
'Prętka, Dominika'
'Marcinkowski, Dawid'
'Siwiak, Agnieszka'
'Kubicki, Maciej'
'Consiglio, Giuseppe'
'Patroniak, Violetta'
'Gorczyński, Adam'
_publ_section_title
;
 Crystal engineering of monometallic lanthanide(iii) supramolecular
 systems within the N3-tridentate hydrazone Schiff-base ligand
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              4167
_journal_page_last               4180
_journal_paper_doi               10.1039/D4CE00450G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C11 H15 Er N8 O10'
_chemical_formula_sum            'C11 H15 Er N8 O10'
_chemical_formula_weight         586.57
_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_block_doi                 10.5517/ccdc.csd.cc1k5v6s
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-11-06 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                102.222(6)
_cell_angle_beta                 103.692(7)
_cell_angle_gamma                102.763(6)
_cell_formula_units_Z            2
_cell_length_a                   8.3705(7)
_cell_length_b                   9.3039(7)
_cell_length_c                   12.7182(9)
_cell_measurement_reflns_used    2892
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      27.0350
_cell_measurement_theta_min      3.2620
_cell_volume                     901.39(13)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3145
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.263
_exptl_absorpt_coefficient_mu    4.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_description       prism
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.164
_refine_diff_density_min         -2.236
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0572
_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)+(0.0900P)²+2.8494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2826
_reflns_number_total             3145
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00450g2.cif
_cod_data_source_block           21
_cod_depositor_comments
'Adding full bibliography for 7248946--7248974.cif.'
_cod_database_code               7248951
_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.
;
_shelxl_version_number           2013-4
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
Er1 Er 0.64794(5) 0.26890(5) 0.69741(4) 0.0226(2) Uani 1 1 d . . . . .
N1A N 0.4752(10) 0.3752(10) 0.8063(7) 0.0214(17) Uani 1 1 d . . . . .
C2A C 0.3345(13) 0.2787(14) 0.8157(8) 0.030(2) Uani 1 1 d . . . . .
H2A H 0.3137 0.1715 0.7853 0.036 Uiso 1 1 calc R U . . .
C3A C 0.2227(13) 0.3265(13) 0.8657(9) 0.030(2) Uani 1 1 d . . . . .
H3A H 0.1273 0.2549 0.8717 0.036 Uiso 1 1 calc R U . . .
C4A C 0.2513(14) 0.4839(13) 0.9084(9) 0.031(2) Uani 1 1 d . . . . .
H4A H 0.1737 0.5212 0.9426 0.037 Uiso 1 1 calc R U . . .
C5A C 0.3921(13) 0.5847(13) 0.9007(9) 0.028(2) Uani 1 1 d . . . . .
H5A H 0.4128 0.6922 0.9291 0.033 Uiso 1 1 calc R U . . .
C6A C 0.5027(13) 0.5275(11) 0.8511(8) 0.022(2) Uani 1 1 d . . . . .
N7A N 0.6503(10) 0.6247(10) 0.8428(7) 0.0236(18) Uani 1 1 d . . . . .
C71A C 0.7082(14) 0.7896(12) 0.8915(9) 0.030(2) Uani 1 1 d . . . . .
H71C H 0.6899 0.8403 0.8314 0.046 Uiso 1 1 calc R U . . .
H71B H 0.8306 0.8211 0.9331 0.046 Uiso 1 1 calc R U . . .
H71A H 0.6431 0.8190 0.9431 0.046 Uiso 1 1 calc R U . . .
N8A N 0.7432(11) 0.5539(10) 0.7826(7) 0.0237(18) Uani 1 1 d . . . . .
C9A C 0.8782(12) 0.6348(11) 0.7707(9) 0.024(2) Uani 1 1 d . . . . .
H9A H 0.9189 0.7430 0.8016 0.028 Uiso 1 1 calc R U . . .
C10A C 0.9639(12) 0.5499(12) 0.7073(8) 0.023(2) Uani 1 1 d . . . . .
N11A N 1.1077(11) 0.6084(11) 0.6797(8) 0.028(2) Uani 1 1 d . . . . .
C11A C 1.2039(15) 0.7705(13) 0.7113(11) 0.037(3) Uani 1 1 d . . . . .
H11C H 1.3164 0.7796 0.6988 0.055 Uiso 1 1 calc R U . . .
H11B H 1.2194 0.8170 0.7911 0.055 Uiso 1 1 calc R U . . .
H11A H 1.1405 0.8236 0.6652 0.055 Uiso 1 1 calc R U . . .
C12A C 1.1436(13) 0.4883(13) 0.6208(9) 0.028(2) Uani 1 1 d . . . . .
H12A H 1.2380 0.4933 0.5910 0.033 Uiso 1 1 calc R U . . .
C13A C 1.0227(14) 0.3590(13) 0.6112(9) 0.028(2) Uani 1 1 d . . . . .
H13A H 1.0162 0.2580 0.5719 0.034 Uiso 1 1 calc R U . . .
N14A N 0.9097(11) 0.3983(10) 0.6680(8) 0.0275(19) Uani 1 1 d . . . . .
N1B N 0.7617(11) 0.1911(10) 0.9010(7) 0.0269(19) Uani 1 1 d . . . . .
O11B O 0.6168(9) 0.1125(8) 0.8289(6) 0.0300(16) Uani 1 1 d . . . . .
O12B O 0.8440(9) 0.3064(8) 0.8771(6) 0.0250(15) Uani 1 1 d . . . . .
O13B O 0.8129(11) 0.1588(10) 0.9879(7) 0.0384(19) Uani 1 1 d . . . . .
N1C N 0.4920(11) 0.2957(10) 0.4777(7) 0.0243(18) Uani 1 1 d . . . . .
O11C O 0.4684(10) 0.3660(9) 0.5669(6) 0.0306(17) Uani 1 1 d . . . . .
O12C O 0.5995(9) 0.2162(8) 0.4947(6) 0.0249(15) Uani 1 1 d . . . . .
O13C O 0.4198(11) 0.2975(9) 0.3849(7) 0.0362(18) Uani 1 1 d . . . . .
N1D N 0.8562(11) -0.0071(10) 0.6534(8) 0.030(2) Uani 1 1 d . . . . .
O11D O 0.7485(10) 0.0669(9) 0.6322(6) 0.0348(18) Uani 1 1 d . . . . .
O12D O 0.8803(11) -0.0887(10) 0.5721(7) 0.0374(19) Uani 1 1 d . . . . .
O13D O 0.9280(10) 0.0001(9) 0.7522(6) 0.0356(18) Uani 1 1 d . . . . .
O1E O 0.3889(9) 0.0699(8) 0.6150(6) 0.0259(15) Uani 1 1 d . . . . .
H1E1 H 0.3979 -0.0157 0.5815 0.031 Uiso 1 1 d R U . . .
H1E2 H 0.3186 0.0872 0.5649 0.031 Uiso 1 1 d 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'
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7QI00727B 2018
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
O11D Er1 O1E 79.3(3) . . ?
O11D Er1 O12B 87.0(3) . . ?
O1E Er1 O12B 124.8(2) . . ?
O11D Er1 N14A 78.1(3) . . ?
O1E Er1 N14A 144.9(3) . . ?
O12B Er1 N14A 80.3(3) . . ?
O11D Er1 O11C 120.6(3) . . ?
O1E Er1 O11C 75.1(3) . . ?
O12B Er1 O11C 150.2(3) . . ?
N14A Er1 O11C 93.9(3) . . ?
O11D Er1 O12C 69.5(2) . . ?
O1E Er1 O12C 74.4(2) . . ?
O12B Er1 O12C 147.1(2) . . ?
N14A Er1 O12C 72.7(3) . . ?
O11C Er1 O12C 52.4(2) . . ?
O11D Er1 N1A 149.3(3) . . ?
O1E Er1 N1A 81.5(3) . . ?
O12B Er1 N1A 84.6(2) . . ?
N14A Er1 N1A 129.0(3) . . ?
O11C Er1 N1A 76.4(3) . . ?
O12C Er1 N1A 127.2(2) . . ?
O11D Er1 O11B 76.6(3) . . ?
O1E Er1 O11B 71.6(2) . . ?
O12B Er1 O11B 53.2(2) . . ?
N14A Er1 O11B 127.5(3) . . ?
O11C Er1 O11B 138.5(2) . . ?
O12C Er1 O11B 135.5(2) . . ?
N1A Er1 O11B 74.8(3) . . ?
O11D Er1 N8A 141.8(3) . . ?
O1E Er1 N8A 138.3(3) . . ?
O12B Er1 N8A 75.7(3) . . ?
N14A Er1 N8A 65.7(3) . . ?
O11C Er1 N8A 75.3(3) . . ?
O12C Er1 N8A 108.6(2) . . ?
N1A Er1 N8A 63.4(3) . . ?
O11B Er1 N8A 116.0(3) . . ?
O11D Er1 N1B 80.1(3) . . ?
O1E Er1 N1B 98.4(2) . . ?
O12B Er1 N1B 26.5(2) . . ?
N14A Er1 N1B 103.8(3) . . ?
O11C Er1 N1B 155.5(3) . . ?
O12C Er1 N1B 149.6(2) . . ?
N1A Er1 N1B 79.2(3) . . ?
O11B Er1 N1B 26.8(3) . . ?
N8A Er1 N1B 96.5(3) . . ?
O11D Er1 N1C 95.2(3) . . ?
O1E Er1 N1C 72.1(2) . . ?
O12B Er1 N1C 162.9(2) . . ?
N14A Er1 N1C 83.6(3) . . ?
O11C Er1 N1C 25.8(2) . . ?
O12C Er1 N1C 26.5(2) . . ?
N1A Er1 N1C 101.3(3) . . ?
O11B Er1 N1C 143.7(2) . . ?
N8A Er1 N1C 92.5(3) . . ?
N1B Er1 N1C 170.1(2) . . ?
C6A N1A C2A 116.9(9) . . ?
C6A N1A Er1 123.8(6) . . ?
C2A N1A Er1 119.0(7) . . ?
C3A C2A N1A 123.8(11) . . ?
C3A C2A H2A 118.1 . . ?
N1A C2A H2A 118.1 . . ?
C2A C3A C4A 118.1(10) . . ?
C2A C3A H3A 120.9 . . ?
C4A C3A H3A 120.9 . . ?
C5A C4A C3A 119.7(10) . . ?
C5A C4A H4A 120.1 . . ?
C3A C4A H4A 120.1 . . ?
C4A C5A C6A 118.9(11) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
N1A C6A C5A 122.5(9) . . ?
N1A C6A N7A 116.0(9) . . ?
C5A C6A N7A 121.5(9) . . ?
N8A N7A C6A 115.8(8) . . ?
N8A N7A C71A 119.7(8) . . ?
C6A N7A C71A 124.5(8) . . ?
N7A C71A H71C 109.5 . . ?
N7A C71A H71B 109.5 . . ?
H71C C71A H71B 109.5 . . ?
N7A C71A H71A 109.5 . . ?
H71C C71A H71A 109.5 . . ?
H71B C71A H71A 109.5 . . ?
C9A N8A N7A 119.5(9) . . ?
C9A N8A Er1 119.9(7) . . ?
N7A N8A Er1 120.7(6) . . ?
N8A C9A C10A 114.7(9) . . ?
N8A C9A H9A 122.6 . . ?
C10A C9A H9A 122.6 . . ?
N14A C10A N11A 111.1(9) . . ?
N14A C10A C9A 122.2(9) . . ?
N11A C10A C9A 126.7(10) . . ?
C12A N11A C10A 106.5(9) . . ?
C12A N11A C11A 127.6(9) . . ?
C10A N11A C11A 125.9(9) . . ?
N11A C11A H11C 109.5 . . ?
N11A C11A H11B 109.5 . . ?
H11C C11A H11B 109.5 . . ?
N11A C11A H11A 109.5 . . ?
H11C C11A H11A 109.5 . . ?
H11B C11A H11A 109.5 . . ?
N11A C12A C13A 108.3(10) . . ?
N11A C12A H12A 125.8 . . ?
C13A C12A H12A 125.8 . . ?
C12A C13A N14A 108.7(9) . . ?
C12A C13A H13A 125.7 . . ?
N14A C13A H13A 125.7 . . ?
C10A N14A C13A 105.4(8) . . ?
C10A N14A Er1 117.4(6) . . ?
C13A N14A Er1 137.1(7) . . ?
O13B N1B O12B 122.8(9) . . ?
O13B N1B O11B 121.0(9) . . ?
O12B N1B O11B 116.1(8) . . ?
O13B N1B Er1 179.0(8) . . ?
O12B N1B Er1 56.3(5) . . ?
O11B N1B Er1 59.9(5) . . ?
N1B O11B Er1 93.4(5) . . ?
N1B O12B Er1 97.2(5) . . ?
O13C N1C O11C 124.3(9) . . ?
O13C N1C O12C 121.8(9) . . ?
O11C N1C O12C 113.9(8) . . ?
O13C N1C Er1 175.7(7) . . ?
O11C N1C Er1 56.7(5) . . ?
O12C N1C Er1 57.3(4) . . ?
N1C O11C Er1 97.5(6) . . ?
N1C O12C Er1 96.2(5) . . ?
O12D N1D O13D 122.9(9) . . ?
O12D N1D O11D 117.0(9) . . ?
O13D N1D O11D 120.1(9) . . ?
N1D O11D Er1 147.1(7) . . ?
Er1 O1E H1E1 115.6 . . ?
Er1 O1E H1E2 114.0 . . ?
H1E1 O1E H1E2 102.1 . . ?
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
Er1 O11D 2.302(7) . ?
Er1 O1E 2.357(7) . ?
Er1 O12B 2.381(7) . ?
Er1 N14A 2.409(9) . ?
Er1 O11C 2.426(7) . ?
Er1 O12C 2.436(7) . ?
Er1 N1A 2.446(8) . ?
Er1 O11B 2.460(7) . ?
Er1 N8A 2.506(9) . ?
Er1 N1B 2.840(8) . ?
Er1 N1C 2.878(8) . ?
N1A C6A 1.356(13) . ?
N1A C2A 1.361(14) . ?
C2A C3A 1.351(15) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.394(16) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.372(15) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.374(15) . ?
C5A H5A 0.9500 . ?
C6A N7A 1.402(13) . ?
N7A N8A 1.385(12) . ?
N7A C71A 1.449(14) . ?
C71A H71C 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71A 0.9800 . ?
N8A C9A 1.273(13) . ?
C9A C10A 1.430(15) . ?
C9A H9A 0.9500 . ?
C10A N14A 1.325(13) . ?
C10A N11A 1.363(13) . ?
N11A C12A 1.342(14) . ?
N11A C11A 1.463(14) . ?
C11A H11C 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11A 0.9800 . ?
C12A C13A 1.352(16) . ?
C12A H12A 0.9500 . ?
C13A N14A 1.384(14) . ?
C13A H13A 0.9500 . ?
N1B O13B 1.211(11) . ?
N1B O12B 1.276(11) . ?
N1B O11B 1.282(12) . ?
N1C O13C 1.197(11) . ?
N1C O11C 1.265(12) . ?
N1C O12C 1.294(11) . ?
N1D O12D 1.232(12) . ?
N1D O13D 1.239(12) . ?
N1D O11D 1.264(12) . ?
O1E H1E1 0.8482 . ?
O1E H1E2 0.8282 . ?
