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_7248398
_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 H40.5 Co3 Dy2 O39'
_chemical_formula_weight         1454.85
_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
_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                120
_cell_formula_units_Z            2
_cell_length_a                   14.3876(8)
_cell_length_b                   14.3876(8)
_cell_length_c                   15.9256(10)
_cell_measurement_reflns_used    1078
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.542
_cell_measurement_theta_min      3.402
_cell_volume                     2855.0(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\w and \j scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1338
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27417
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.409
_diffrn_reflns_theta_min         2.831
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.531
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2013'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       'hexagonal needle'
_exptl_crystal_F_000             1419
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.846
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         919
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0584P)^2^+9.7987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                611
_reflns_number_total             919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00168k2.cif
_cod_data_source_block           mo_180509_FI_DyCooda_H_0m_c
_cod_depositor_comments
'Adding full bibliography for 7248398--7248415.cif.'
_cod_original_cell_volume        2855.0(4)
_cod_original_formula_sum        'C24 H40.50 Co3 Dy2 O39'
_cod_database_code               7248398
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.533
_shelx_estimated_absorpt_t_max   0.821
_shelx_res_checksum              7671