#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:27:57 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248399.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_7248399
loop_
_publ_author_name
'Igoa Saldaña, Fernando'
'López, Agustín'
'González-Platas, Javier'
'Suescun, Leopoldo'
'Kremer, Carlos'
'Torres, Julia'
_publ_section_title
;
 Extended isomerism in heteronuclear metal--organic frameworks: synthetic
 strategies and crystal structures of lanthanide--cobalt--oxydiacetate
 systems
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              2560
_journal_page_last               2570
_journal_paper_doi               10.1039/D4CE00168K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C24 H42 Co3 O39 Y2'
_chemical_formula_weight         1309.18
_space_group_crystal_system      cubic
_space_group_IT_number           228
_space_group_name_Hall           '-F 4ud 2vw 3'
_space_group_name_H-M_alt        'F d -3 c :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   25.5971(7)
_cell_length_b                   25.5971(7)
_cell_length_c                   25.5971(7)
_cell_measurement_reflns_used    15079
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      3.994
_cell_volume                     16771.5(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.83333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and \j scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            33734
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.494
_diffrn_reflns_theta_min         3.183
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.026
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2013'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_description       cubic
_exptl_crystal_F_000             10512
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.201
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1076
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0332
_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)+(0.0442P)²+90.8619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                791
_reflns_number_total             1076
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00168k2.cif
_cod_data_source_block           mo_180508_FI_YCooda_0m_a
_cod_depositor_comments
'Adding full bibliography for 7248398--7248415.cif.'
_cod_original_cell_volume        16771.5(14)
_cod_original_sg_symbol_Hall     '-F 4cvw 2vw 3'
_cod_original_sg_symbol_H-M      'F d -3 c'
_cod_database_code               7248399
_shelx_shelxl_version_number     2018/3
_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   0.463
_shelx_estimated_absorpt_t_max   0.498
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.250000 0.250000 0.250000 0.01920(17) Uani 1 6 d S T P . .
O1 O 0.28040(7) 0.33652(7) 0.24152(7) 0.0330(4) Uani 1 1 d . . . . .
C1 C 0.25295(9) 0.37733(9) 0.24180(10) 0.0245(5) Uani 1 1 d . . . . .
O2 O 0.27176(7) 0.42194(7) 0.23678(7) 0.0298(4) Uani 1 1 d . . . . .
C2 C 0.19493(11) 0.37080(10) 0.24725(12) 0.0375(6) Uani 1 1 d . . . . .
H2A H 0.182900 0.388272 0.278650 0.045 Uiso 1 1 calc R U . . .
H2B H 0.177368 0.386374 0.217503 0.045 Uiso 1 1 calc R U . . .
O3 O 0.18300(6) 0.31700(6) 0.250000 0.0292(5) Uani 1 2 d S T P . .
Co1 Co 0.250000 0.500000 0.250000 0.0173(2) Uani 1 6 d S T P . .
Co2 Co 0.375000 0.375000 0.375000 0.0390(3) Uani 1 12 d S T P . .
O1W O 0.375000 0.375000 0.29395(14) 0.0556(10) Uani 1 2 d S T P . .
H1W H 0.3495(17) 0.3716(17) 0.2793(19) 0.083 Uiso 1 1 d . U . . .
O2W O 0.121(2) 0.4201(5) 0.1266(14) 0.096(6) Uani 0.25 1 d D . P A -1
H2WA H 0.134(3) 0.4417(14) 0.148(2) 0.144 Uiso 0.25 1 d D U P B -1
H2WB H 0.129(5) 0.3905(8) 0.138(3) 0.144 Uiso 0.25 1 d D U P C -1
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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 Y1 O1 78.86(7) 24 14 ?
O1 Y1 O1 86.32(9) 24 9 ?
O1 Y1 O1 145.26(9) 14 9 ?
O1 Y1 O1 78.86(7) 24 19 ?
O1 Y1 O1 78.86(7) 14 19 ?
O1 Y1 O1 128.96(8) 9 19 ?
O1 Y1 O1 128.96(8) 24 5 ?
O1 Y1 O1 86.32(9) 14 5 ?
O1 Y1 O1 78.86(7) 9 5 ?
O1 Y1 O1 145.26(9) 19 5 ?
O1 Y1 O1 145.26(9) 24 . ?
O1 Y1 O1 128.96(8) 14 . ?
O1 Y1 O1 78.86(7) 9 . ?
O1 Y1 O1 86.32(9) 19 . ?
O1 Y1 O1 78.86(7) 5 . ?
O1 Y1 O3 136.84(5) 24 . ?
O1 Y1 O3 64.48(4) 14 . ?
O1 Y1 O3 136.84(5) 9 . ?
O1 Y1 O3 72.63(4) 19 . ?
O1 Y1 O3 72.63(4) 5 . ?
O1 Y1 O3 64.48(4) . . ?
O1 Y1 O3 72.63(4) 24 9 ?
O1 Y1 O3 136.84(5) 14 9 ?
O1 Y1 O3 64.48(4) 9 9 ?
O1 Y1 O3 64.48(4) 19 9 ?
O1 Y1 O3 136.84(5) 5 9 ?
O1 Y1 O3 72.63(4) . 9 ?
O3 Y1 O3 120.0 . 9 ?
O1 Y1 O3 64.48(4) 24 5 ?
O1 Y1 O3 72.63(4) 14 5 ?
O1 Y1 O3 72.63(4) 9 5 ?
O1 Y1 O3 136.84(5) 19 5 ?
O1 Y1 O3 64.48(4) 5 5 ?
O1 Y1 O3 136.84(5) . 5 ?
O3 Y1 O3 120.0 . 5 ?
O3 Y1 O3 120.0 9 5 ?
C1 O1 Y1 126.49(16) . . ?
O2 C1 O1 123.0(2) . . ?
O2 C1 C2 119.6(2) . . ?
O1 C1 C2 117.4(2) . . ?
C1 O2 Co1 138.79(16) . . ?
O3 C2 C1 109.1(2) . . ?
O3 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
O3 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C2 O3 C2 115.1(3) . 14 ?
C2 O3 Y1 122.45(13) . . ?
C2 O3 Y1 122.45(13) 14 . ?
O2 Co1 O2 180.00(9) 108_566 60_554 ?
O2 Co1 O2 86.78(7) 108_566 145_565 ?
O2 Co1 O2 93.22(7) 60_554 145_565 ?
O2 Co1 O2 93.22(7) 108_566 78_455 ?
O2 Co1 O2 86.78(7) 60_554 78_455 ?
O2 Co1 O2 93.22(7) 145_565 78_455 ?
O2 Co1 O2 86.78(7) 108_566 126_655 ?
O2 Co1 O2 93.22(7) 60_554 126_655 ?
O2 Co1 O2 86.78(7) 145_565 126_655 ?
O2 Co1 O2 180.0 78_455 126_655 ?
O2 Co1 O2 93.22(7) 108_566 . ?
O2 Co1 O2 86.78(7) 60_554 . ?
O2 Co1 O2 180.0 145_565 . ?
O2 Co1 O2 86.78(7) 78_455 . ?
O2 Co1 O2 93.22(7) 126_655 . ?
O1W Co2 O1W 180.0 83_455 9 ?
O1W Co2 O1W 90.0 83_455 27_545 ?
O1W Co2 O1W 90.0 9 27_545 ?
O1W Co2 O1W 90.0 83_455 5 ?
O1W Co2 O1W 90.000(1) 9 5 ?
O1W Co2 O1W 90.0 27_545 5 ?
O1W Co2 O1W 90.000(1) 83_455 55_554 ?
O1W Co2 O1W 90.0 9 55_554 ?
O1W Co2 O1W 90.000(1) 27_545 55_554 ?
O1W Co2 O1W 180.0 5 55_554 ?
O1W Co2 O1W 90.0 83_455 . ?
O1W Co2 O1W 90.0 9 . ?
O1W Co2 O1W 180.0 27_545 . ?
O1W Co2 O1W 90.0 5 . ?
O1W Co2 O1W 90.0 55_554 . ?
Co2 O1W H1W 120(4) . . ?
Co2 O1W H1W 120(4) . 50_554 ?
H1W O1W H1W 121(7) . 50_554 ?
H2WA O2W H2WB 105.8(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
Y1 O1 2.3574(17) 24 ?
Y1 O1 2.3574(17) 14 ?
Y1 O1 2.3574(18) 9 ?
Y1 O1 2.3574(17) 19 ?
Y1 O1 2.3574(17) 5 ?
Y1 O1 2.3574(18) . ?
Y1 O3 2.425(2) . ?
Y1 O3 2.425(2) 9 ?
Y1 O3 2.425(2) 5 ?
O1 C1 1.259(3) . ?
C1 O2 1.246(3) . ?
C1 C2 1.501(4) . ?
O2 Co1 2.1017(17) . ?
C2 O3 1.412(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
Co2 O1W 2.075(4) 83_455 ?
Co2 O1W 2.075(4) 9 ?
Co2 O1W 2.075(4) 27_545 ?
Co2 O1W 2.075(4) 5 ?
Co2 O1W 2.075(4) 55_554 ?
Co2 O1W 2.075(4) . ?
O1W H1W 0.76(4) . ?
O1W H1W 0.76(4) 50_554 ?
O2W H2WA 0.8400(11) . ?
O2W H2WB 0.8400(11) . ?
