#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:37:27 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301068 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/37/7063727.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_7063727
loop_
_publ_author_name
'Slobodskaia, Serafima S.'
'Efimov, Nikolay N.'
'Galkina, Alina S.'
'Tsebrikova, Galina S.'
'Ilyukhin, Andrey B.'
'Ivanova, Irina S.'
'Baulin, Vladimir E.'
'Tsivadze, Aslan Yu.'
_publ_section_title
;
 Magnetic properties of 3D lanthanide complexes with
 1,3-bis(diphenylphosphoryl)-2-oxapropane: the slow magnetic relaxation of
 Yb3+ compounds
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7451
_journal_page_last               7458
_journal_paper_doi               10.1039/D5NJ00123D
_journal_volume                  49
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C78 H90 N6 O36 P6 Yb2, 6(H2 O)'
_chemical_formula_sum            'C78 H84 N6 O33 P6 Yb2'
_chemical_formula_weight         2165.41
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      220
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2025-03-14T10:41:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-03-14 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.2926(10)
_cell_length_b                   26.2926(10)
_cell_length_c                   26.2926(10)
_cell_measurement_reflns_used    9058
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      2.19
_cell_volume                     18176.1(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            149030
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.499
_diffrn_reflns_theta_min         2.191
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.236
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       bloc
_exptl_crystal_F_000             8704
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.74
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 1999 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0468
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1
_reflns_number_gt                4395
_reflns_number_total             4637
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00123d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7063724--7063730.cif.'
_cod_original_cell_volume        18176(2)
_cod_database_code               7063727
_shelx_estimated_absorpt_t_min   0.616
_shelx_estimated_absorpt_t_max   0.775
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
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
Yb1 Yb 0.55967(2) 0.44033(2) 0.94033(2) 0.00983(5) Uani 1 3 d S T P . .
P1 P 0.51849(2) 0.34878(2) 0.84217(2) 0.01230(11) Uani 1 1 d . . . . .
O1 O 0.53616(7) 0.39309(7) 0.87362(7) 0.0148(3) Uani 1 1 d . . . . .
O2 O 0.5 0.25 0.85223(10) 0.0162(5) Uani 1 2 d S T P . .
O3 O 0.62433(7) 0.47475(8) 0.99920(8) 0.0181(4) Uani 1 1 d . . . . .
O4 O 0.55176(8) 0.45292(8) 1.03036(7) 0.0199(4) Uani 1 1 d . . . . .
O5 O 0.61281(10) 0.47601(9) 1.08141(8) 0.0302(5) Uani 1 1 d . . . . .
N1 N 0.59682(9) 0.46842(9) 1.03838(9) 0.0184(4) Uani 1 1 d . . . . .
C1 C 0.56076(10) 0.33470(10) 0.79061(10) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.59967(11) 0.29940(10) 0.79660(11) 0.0198(5) Uani 1 1 d . . . . .
H2A H 0.602927 0.281111 0.827596 0.024 Uiso 1 1 calc R U . . .
C3 C 0.63377(12) 0.29094(12) 0.75713(13) 0.0277(6) Uani 1 1 d . . . . .
H3A H 0.660666 0.267159 0.761202 0.033 Uiso 1 1 calc R U . . .
C4 C 0.62835(13) 0.31759(12) 0.71130(12) 0.0306(7) Uani 1 1 d . . . . .
H4A H 0.651152 0.311225 0.684002 0.037 Uiso 1 1 calc R U . . .
C5 C 0.58977(13) 0.35330(13) 0.70558(12) 0.0293(7) Uani 1 1 d . . . . .
H5A H 0.58672 0.371809 0.674701 0.035 Uiso 1 1 calc R U . . .
C6 C 0.55567(12) 0.36190(11) 0.74506(10) 0.0227(5) Uani 1 1 d . . . . .
H6A H 0.529084 0.386064 0.74118 0.027 Uiso 1 1 calc R U . . .
C7 C 0.45659(9) 0.35927(9) 0.81581(9) 0.0151(4) Uani 1 1 d . . . . .
C8 C 0.43854(11) 0.32889(10) 0.77597(10) 0.0195(5) Uani 1 1 d . . . . .
H8A H 0.459271 0.302686 0.762223 0.023 Uiso 1 1 calc R U . . .
C9 C 0.38995(11) 0.33738(11) 0.75665(11) 0.0221(5) Uani 1 1 d . . . . .
H9A H 0.377539 0.317256 0.729326 0.026 Uiso 1 1 calc R U . . .
C10 C 0.35986(11) 0.37513(12) 0.77733(11) 0.0226(5) Uani 1 1 d . . . . .
H10A H 0.32677 0.380808 0.763978 0.027 Uiso 1 1 calc R U . . .
C11 C 0.37706(11) 0.40468(12) 0.81700(11) 0.0246(6) Uani 1 1 d . . . . .
H11A H 0.355674 0.430098 0.831212 0.03 Uiso 1 1 calc R U . . .
C12 C 0.42593(11) 0.39727(11) 0.83630(10) 0.0208(5) Uani 1 1 d . . . . .
H12A H 0.438203 0.418002 0.863232 0.025 Uiso 1 1 calc R U . . .
C13 C 0.51362(10) 0.29259(9) 0.88272(10) 0.0150(5) Uani 1 1 d . . . . .
H13A H 0.5466 0.286162 0.899707 0.018 Uiso 1 1 calc R U . . .
H13B H 0.48753 0.298195 0.909284 0.018 Uiso 1 1 calc R U . . .
O101 O 0.4497(5) 0.2841(5) 1.0231(5) 0.054(3) Uiso 0.24 1 d . . P A -1
O102 O 0.4888(9) 0.2623(8) 1.0517(8) 0.061(6) Uiso 0.16 1 d . . P B -2
O103 O 0.4732(9) 0.2551(10) 1.0144(9) 0.059(6) Uiso 0.15 1 d . . P C -3
O104 O 0.4802(7) 0.2702(7) 0.6480(7) 0.055(4) Uiso 0.19 1 d . . P D -4
O105 O 0.5 0.25 0.6502(15) 0.058(9) Uiso 0.14 2 d S . P E 11
O106 O 0.5 0.25 0.6909(5) 0.053(3) Uiso 0.38 2 d S . P F 12
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 5.5486 '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 0.006 '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'
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
O1 Yb1 O1 86.25(7) 7_665 10_646 ?
O1 Yb1 O1 86.25(7) 7_665 . ?
O1 Yb1 O1 86.25(7) 10_646 . ?
O1 Yb1 O4 125.30(7) 7_665 . ?
O1 Yb1 O4 83.32(7) 10_646 . ?
O1 Yb1 O4 145.74(7) . . ?
O1 Yb1 O4 83.32(7) 7_665 10_646 ?
O1 Yb1 O4 145.74(7) 10_646 10_646 ?
O1 Yb1 O4 125.30(7) . 10_646 ?
O4 Yb1 O4 76.49(7) . 10_646 ?
O1 Yb1 O4 145.74(7) 7_665 7_665 ?
O1 Yb1 O4 125.30(7) 10_646 7_665 ?
O1 Yb1 O4 83.32(7) . 7_665 ?
O4 Yb1 O4 76.49(7) . 7_665 ?
O4 Yb1 O4 76.49(7) 10_646 7_665 ?
O1 Yb1 O3 72.97(6) 7_665 . ?
O1 Yb1 O3 74.45(7) 10_646 . ?
O1 Yb1 O3 152.24(7) . . ?
O4 Yb1 O3 52.49(7) . . ?
O4 Yb1 O3 71.29(7) 10_646 . ?
O4 Yb1 O3 124.11(7) 7_665 . ?
O1 Yb1 O3 152.24(7) 7_665 7_665 ?
O1 Yb1 O3 72.97(6) 10_646 7_665 ?
O1 Yb1 O3 74.45(7) . 7_665 ?
O4 Yb1 O3 71.29(7) . 7_665 ?
O4 Yb1 O3 124.11(7) 10_646 7_665 ?
O4 Yb1 O3 52.48(7) 7_665 7_665 ?
O3 Yb1 O3 116.98(3) . 7_665 ?
O1 Yb1 O3 74.45(7) 7_665 10_646 ?
O1 Yb1 O3 152.24(7) 10_646 10_646 ?
O1 Yb1 O3 72.97(6) . 10_646 ?
O4 Yb1 O3 124.11(7) . 10_646 ?
O4 Yb1 O3 52.48(7) 10_646 10_646 ?
O4 Yb1 O3 71.29(7) 7_665 10_646 ?
O3 Yb1 O3 116.97(3) . 10_646 ?
O3 Yb1 O3 116.98(3) 7_665 10_646 ?
O1 Yb1 N1 161.22(7) 7_665 7_665 ?
O1 Yb1 N1 99.31(7) 10_646 7_665 ?
O1 Yb1 N1 76.31(7) . 7_665 ?
O4 Yb1 N1 73.36(7) . 7_665 ?
O4 Yb1 N1 100.99(7) 10_646 7_665 ?
O4 Yb1 N1 26.20(7) 7_665 7_665 ?
O3 Yb1 N1 125.79(7) . 7_665 ?
O3 Yb1 N1 26.35(7) 7_665 7_665 ?
O3 Yb1 N1 93.54(7) 10_646 7_665 ?
O1 Yb1 N1 76.31(7) 7_665 10_646 ?
O1 Yb1 N1 161.22(7) 10_646 10_646 ?
O1 Yb1 N1 99.31(7) . 10_646 ?
O4 Yb1 N1 100.99(7) . 10_646 ?
O4 Yb1 N1 26.20(7) 10_646 10_646 ?
O4 Yb1 N1 73.36(7) 7_665 10_646 ?
O3 Yb1 N1 93.54(7) . 10_646 ?
O3 Yb1 N1 125.78(7) 7_665 10_646 ?
O3 Yb1 N1 26.35(7) 10_646 10_646 ?
N1 Yb1 N1 99.44(6) 7_665 10_646 ?
O1 Yb1 N1 99.31(7) 7_665 . ?
O1 Yb1 N1 76.31(7) 10_646 . ?
O1 Yb1 N1 161.22(7) . . ?
O4 Yb1 N1 26.21(7) . . ?
O4 Yb1 N1 73.36(7) 10_646 . ?
O4 Yb1 N1 100.99(7) 7_665 . ?
O3 Yb1 N1 26.35(7) . . ?
O3 Yb1 N1 93.54(7) 7_665 . ?
O3 Yb1 N1 125.78(7) 10_646 . ?
N1 Yb1 N1 99.44(6) 7_665 . ?
N1 Yb1 N1 99.44(6) 10_646 . ?
O1 P1 C7 112.01(11) . . ?
O1 P1 C1 112.64(11) . . ?
C7 P1 C1 107.62(12) . . ?
O1 P1 C13 109.14(11) . . ?
C7 P1 C13 106.67(12) . . ?
C1 P1 C13 108.55(12) . . ?
P1 O1 Yb1 161.42(12) . . ?
C13 O2 C13 111.4(3) . 26_554 ?
N1 O3 Yb1 93.92(15) . . ?
N1 O4 Yb1 97.31(15) . . ?
O5 N1 O3 122.2(3) . . ?
O5 N1 O4 121.8(2) . . ?
O3 N1 O4 116.0(2) . . ?
O5 N1 Yb1 174.4(2) . . ?
O3 N1 Yb1 59.73(13) . . ?
O4 N1 Yb1 56.49(12) . . ?
C2 C1 C6 120.5(3) . . ?
C2 C1 P1 120.6(2) . . ?
C6 C1 P1 118.8(2) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5A 120 . . ?
C4 C5 H5A 120 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 H6A 120.2 . . ?
C1 C6 H6A 120.2 . . ?
C12 C7 C8 120.2(2) . . ?
C12 C7 P1 119.14(19) . . ?
C8 C7 P1 120.7(2) . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11A 120 . . ?
C12 C11 H11A 120 . . ?
C7 C12 C11 119.5(2) . . ?
C7 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
O2 C13 P1 109.00(17) . . ?
O2 C13 H13A 109.9 . . ?
P1 C13 H13A 109.9 . . ?
O2 C13 H13B 109.9 . . ?
P1 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
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
Yb1 O1 2.2364(18) 7_665 ?
Yb1 O1 2.2364(18) 10_646 ?
Yb1 O1 2.2365(18) . ?
Yb1 O4 2.3991(19) . ?
Yb1 O4 2.3992(19) 10_646 ?
Yb1 O4 2.3992(19) 7_665 ?
Yb1 O3 2.471(2) . ?
Yb1 O3 2.471(2) 7_665 ?
Yb1 O3 2.471(2) 10_646 ?
Yb1 N1 2.854(2) 7_665 ?
Yb1 N1 2.854(2) 10_646 ?
Yb1 N1 2.854(2) . ?
P1 O1 1.5022(19) . ?
P1 C7 1.791(3) . ?
P1 C1 1.792(3) . ?
P1 C13 1.826(3) . ?
O2 C13 1.423(3) . ?
O2 C13 1.423(3) 26_554 ?
O3 N1 1.270(3) . ?
O4 N1 1.271(3) . ?
O5 N1 1.223(3) . ?
C1 C2 1.390(4) . ?
C1 C6 1.401(4) . ?
C2 C3 1.389(4) . ?
C2 H2A 0.95 . ?
C3 C4 1.401(5) . ?
C3 H3A 0.95 . ?
C4 C5 1.390(5) . ?
C4 H4A 0.95 . ?
C5 C6 1.390(4) . ?
C5 H5A 0.95 . ?
C6 H6A 0.95 . ?
C7 C12 1.392(4) . ?
C7 C8 1.400(3) . ?
C8 C9 1.393(4) . ?
C8 H8A 0.95 . ?
C9 C10 1.381(4) . ?
C9 H9A 0.95 . ?
C10 C11 1.377(4) . ?
C10 H10A 0.95 . ?
C11 C12 1.395(4) . ?
C11 H11A 0.95 . ?
C12 H12A 0.95 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
O105 O105 1.33(8) 39_455 ?
