Extended isomerism in heteronuclear metal–organic frameworks: synthetic strategies and crystal structures of lanthanide–cobalt–oxydiacetate systems
Igoa Saldaña, Fernando; López, Agustín; González-Platas, Javier; Suescun, Leopoldo; Kremer, Carlos; Torres, Julia; CrystEngComm 26 (2024) 2560–2570; doi:10.1039/D4CE00168K

data_7248410
_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  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -47.00 -15.00   1.00   10.00    --  -41.73 -57.00  30.00   32
  2  \w    -96.00  -2.00   1.00   10.00    --  -41.73 125.00-180.00   94
  3  \w   -113.00 -67.00   1.00   10.00    --  -41.73 -57.00  30.00   46
  4  \w      5.00  31.00   1.00   10.00    --  -41.73  38.00   0.00   26
  5  \w     79.00 129.00   1.00   90.00    --  112.00  77.00  30.00   50
  6  \w    133.00 168.00   1.00   90.00    --  112.00  77.00  30.00   35
  7  \w     61.00  93.00   1.00   90.00    --  112.00 178.00-180.00   32
  8  \w     80.00 107.00   1.00   90.00    --  112.00 -94.00 120.00   27
  9  \w     35.00  64.00   1.00   90.00    --  112.00 -94.00 120.00   29
 10  \w    116.00 142.00   1.00   90.00    --  112.00 178.00-180.00   26
 11  \w     40.00  82.00   1.00   90.00    --  112.00 -45.00  90.00   42
 12  \w    100.00 143.00   1.00   90.00    --  112.00 111.00   0.00   43
 13  \w    150.00 175.00   1.00   90.00    --  112.00 111.00   0.00   25
 14  \w     37.00  63.00   1.00   90.00    --  112.00 -30.00 150.00   26
 15  \w    101.00 136.00   1.00   90.00    --  112.00 111.00 -60.00   35
 16  \w    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       '\w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0879P)^2^+1.4034P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              63167
_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