#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:27:57 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248410.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_7248410
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_moiety         'C24 H30 Co3 O36 Y2, 4.5(O)'
_chemical_formula_sum            'C24 H30 Co3 O40.5 Y2'
_chemical_formula_weight         1321.09
_space_group_crystal_system      hexagonal
_space_group_IT_number           192
_space_group_name_Hall           '-P 6 2c'
_space_group_name_H-M_alt        'P 6/m c c'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_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                120
_cell_formula_units_Z            2
_cell_length_a                   14.5233(6)
_cell_length_b                   14.5233(6)
_cell_length_c                   15.8044(7)
_cell_measurement_reflns_used    3354
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      74.9340
_cell_measurement_theta_min      6.0810
_cell_volume                     2886.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00 -15.00   1.00   10.00    --  -41.73 -57.00  30.00   32
  2  ω    -96.00  -2.00   1.00   10.00    --  -41.73 125.00-180.00   94
  3  ω   -113.00 -67.00   1.00   10.00    --  -41.73 -57.00  30.00   46
  4  ω      5.00  31.00   1.00   10.00    --  -41.73  38.00   0.00   26
  5  ω     79.00 129.00   1.00   90.00    --  112.00  77.00  30.00   50
  6  ω    133.00 168.00   1.00   90.00    --  112.00  77.00  30.00   35
  7  ω     61.00  93.00   1.00   90.00    --  112.00 178.00-180.00   32
  8  ω     80.00 107.00   1.00   90.00    --  112.00 -94.00 120.00   27
  9  ω     35.00  64.00   1.00   90.00    --  112.00 -94.00 120.00   29
 10  ω    116.00 142.00   1.00   90.00    --  112.00 178.00-180.00   26
 11  ω     40.00  82.00   1.00   90.00    --  112.00 -45.00  90.00   42
 12  ω    100.00 143.00   1.00   90.00    --  112.00 111.00   0.00   43
 13  ω    150.00 175.00   1.00   90.00    --  112.00 111.00   0.00   25
 14  ω     37.00  63.00   1.00   90.00    --  112.00 -30.00 150.00   26
 15  ω    101.00 136.00   1.00   90.00    --  112.00 111.00 -60.00   35
 16  ω    106.00 131.00   1.00   90.00    --  112.00  61.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0592689000
_diffrn_orient_matrix_UB_12      0.0627074000
_diffrn_orient_matrix_UB_13      -0.0088008000
_diffrn_orient_matrix_UB_21      -0.0062053000
_diffrn_orient_matrix_UB_22      -0.0169894000
_diffrn_orient_matrix_UB_23      -0.0965453000
_diffrn_orient_matrix_UB_31      -0.1069977000
_diffrn_orient_matrix_UB_32      -0.1037791000
_diffrn_orient_matrix_UB_33      0.0104608000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8668
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.485
_diffrn_reflns_theta_min         7.041
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.065
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       block
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0399
_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)+(0.0879P)²+1.4034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                916
_reflns_number_total             1010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00168k2.cif
_cod_data_source_block           hex_ycooda
_cod_depositor_comments
'Adding full bibliography for 7248398--7248415.cif.'
_cod_original_cell_volume        2887.0(3)
_cod_original_formula_sum        'C24 H30 Co3 O40.50 Y2'
_cod_database_code               7248410
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         Y2Co3C24H36O40
_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.
;
_reflns_odcompleteness_completeness 98.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H1W(0.5) O2W(0.125) O3W(0.25)
3.a Rotating group:
 O1W(H1W)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.729
_oxdiff_exptl_absorpt_empirical_full_min 0.649
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Y Y 0.333333 0.666667 0.750000 0.0296(3) Uani 1 6 d S T P . .
Co Co 0.500000 0.500000 0.500000 0.0308(4) Uani 1 4 d S T P . .
O1W O 0.5075(2) 0.6522(2) 0.500000 0.0426(7) Uani 1 2 d S T P . .
H1W H 0.465831 0.653845 0.538646 0.064 Uiso 0.5 1 d R U P . .
O1 O 0.38605(18) 0.58308(17) 0.64689(14) 0.0432(5) Uani 1 1 d . . . . .
O3 O 0.23625(13) 0.4725(3) 0.750000 0.0420(7) Uani 1 2 d S T P . .
O2 O 0.3841(2) 0.44019(17) 0.59122(18) 0.0656(8) Uani 1 1 d . . . . .
C1 C 0.3518(3) 0.4849(2) 0.6406(2) 0.0465(7) Uani 1 1 d . . . . .
C2 C 0.2613(4) 0.4120(3) 0.6960(3) 0.0822(15) Uani 1 1 d . . . . .
H2A H 0.200011 0.365876 0.661535 0.099 Uiso 1 1 calc R U . . .
H2B H 0.280674 0.367910 0.728908 0.099 Uiso 1 1 calc R U . . .
O2W O 0.226(3) 0.222(3) 0.500000 0.147(13) Uiso 0.25 2 d S . P . .
O3W O 0.017(3) 0.159(3) 0.691(3) 0.223(16) Uiso 0.25 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 4 3 0.0122
-2 -3 5 0.0975
0 1 -5 0.0949
5 2 -1 0.0379
4 -5 -1 0.0066
-5 0 -2 0.0345
-5 1 3 0.0769
0 5 1 0.0217
1 -5 -1 0.0147
-5 4 0 0.0298
-5 0 -1 0.0244
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 Y O1 127.47(10) 12_566 3_565 ?
O1 Y O1 127.47(10) 11_556 . ?
O1 Y O1 78.14(9) 11_556 10_666 ?
O1 Y O1 78.14(9) 12_566 11_556 ?
O1 Y O1 78.14(9) 12_566 10_666 ?
O1 Y O1 87.63(12) 3_565 11_556 ?
O1 Y O1 78.14(9) 3_565 . ?
O1 Y O1 87.63(12) 12_566 2_665 ?
O1 Y O1 78.14(9) 2_665 . ?
O1 Y O1 78.14(9) 3_565 2_665 ?
O1 Y O1 147.59(11) 3_565 10_666 ?
O1 Y O1 147.59(11) 11_556 2_665 ?
O1 Y O1 127.47(10) 2_665 10_666 ?
O1 Y O1 147.59(11) 12_566 . ?
O1 Y O1 87.63(12) . 10_666 ?
O1 Y O3 136.19(6) 2_665 . ?
O1 Y O3 136.19(6) 11_556 2_665 ?
O1 Y O3 136.19(6) 12_566 . ?
O1 Y O3 63.73(5) 3_565 3_565 ?
O1 Y O3 73.79(5) . 2_665 ?
O1 Y O3 73.79(5) 11_556 3_565 ?
O1 Y O3 63.74(5) 11_556 . ?
O1 Y O3 73.79(5) 2_665 3_565 ?
O1 Y O3 63.73(5) 2_665 2_665 ?
O1 Y O3 136.19(6) . 3_565 ?
O1 Y O3 63.74(5) 10_666 2_665 ?
O1 Y O3 136.19(6) 10_666 3_565 ?
O1 Y O3 73.79(5) 3_565 . ?
O1 Y O3 73.79(5) 12_566 2_665 ?
O1 Y O3 136.19(6) 3_565 2_665 ?
O1 Y O3 63.74(5) . . ?
O1 Y O3 63.74(5) 12_566 3_565 ?
O1 Y O3 73.79(5) 10_666 . ?
O3 Y O3 120.0 3_565 . ?
O3 Y O3 120.000(1) 3_565 2_665 ?
O3 Y O3 120.0 2_665 . ?
O1W Co O1W 180.0 . 13_666 ?
O2 Co O1W 92.54(8) 16_556 . ?
O2 Co O1W 92.54(8) 4_665 13_666 ?
O2 Co O1W 87.46(8) . 13_666 ?
O2 Co O1W 87.46(8) 4_665 . ?
O2 Co O1W 92.54(8) 13_666 13_666 ?
O2 Co O1W 92.54(8) . . ?
O2 Co O1W 87.46(8) 16_556 13_666 ?
O2 Co O1W 87.46(8) 13_666 . ?
O2 Co O2 89.35(18) 16_556 . ?
O2 Co O2 89.35(18) 4_665 13_666 ?
O2 Co O2 180.0 16_556 4_665 ?
O2 Co O2 90.65(18) 4_665 . ?
O2 Co O2 180.0 13_666 . ?
O2 Co O2 90.65(18) 16_556 13_666 ?
Co O1W H1W 110.5 . . ?
Co O1W H1W 110.5(18) . 16_556 ?
H1W O1W H1W 89.3 . 16_556 ?
C1 O1 Y 125.97(18) . . ?
C2 O3 Y 122.99(19) . . ?
C2 O3 Y 122.99(18) 11_556 . ?
C2 O3 C2 114.0(4) 11_556 . ?
C1 O2 Co 131.5(2) . . ?
O1 C1 C2 117.9(3) . . ?
O2 C1 O1 126.9(3) . . ?
O2 C1 C2 115.2(3) . . ?
O3 C2 C1 109.0(3) . . ?
O3 C2 H2A 109.9 . . ?
O3 C2 H2B 109.9 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 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
Y O1 2.376(2) 12_566 ?
Y O1 2.376(2) 10_666 ?
Y O1 2.376(2) . ?
Y O1 2.376(2) 3_565 ?
Y O1 2.376(2) 11_556 ?
Y O1 2.376(2) 2_665 ?
Y O3 2.442(3) 2_665 ?
Y O3 2.442(3) . ?
Y O3 2.442(3) 3_565 ?
Co O1W 2.157(3) 13_666 ?
Co O1W 2.157(3) . ?
Co O2 2.050(2) 16_556 ?
Co O2 2.050(2) 4_665 ?
Co O2 2.051(2) . ?
Co O2 2.050(2) 13_666 ?
O1W H1W 0.8692 . ?
O1W H1W 0.87(7) 16_556 ?
O1 C1 1.257(4) . ?
O3 C2 1.397(4) 11_556 ?
O3 C2 1.397(4) . ?
O2 C1 1.248(4) . ?
C1 C2 1.490(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y O1 C1 O2 -174.1(3) . . . . ?
Y O1 C1 C2 7.4(5) . . . . ?
Y O3 C2 C1 -1.1(5) . . . . ?
Co O2 C1 O1 -1.1(6) . . . . ?
Co O2 C1 C2 177.4(3) . . . . ?
O1 C1 C2 O3 -3.7(6) . . . . ?
O2 C1 C2 O3 177.7(4) . . . . ?
C2 O3 C2 C1 178.9(5) 11_556 . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9885 3.9933 3.0006 -0.0717 -0.3885 -0.9168
-1.9976 -3.0041 5.0068 -0.1140 -0.4200 0.5779
0.0019 1.0055 -5.0056 0.1070 0.4662 -0.1569
4.9916 1.9986 -1.0026 -0.1617 0.0319 -0.7520
3.9972 -4.9987 -0.9992 -0.5416 0.1566 0.0806
-4.9913 0.0042 -2.0014 0.3137 0.2241 0.5127
-4.9943 0.9980 3.0033 0.3322 -0.2759 0.4622
-0.0034 4.9972 0.9987 0.3048 -0.1813 -0.5078
1.0019 -4.9976 -0.9988 -0.3640 0.1751 0.4010
-4.9946 4.0006 -0.0012 0.5469 -0.0369 0.1192
-4.9918 0.0030 -1.0004 0.3049 0.1275 0.5233
