Synthesis and characterization of holmium based metal–organic frameworks
Abbas, Muhammad; Degani, Murtaza; Sheybani, Simin; Shah, Tejas; Joy, Monu; Balkus, Kenneth J.; CrystEngComm 26 (2024) 5567–5573; doi:10.1039/D4CE00592A

data_7249335
_publ_section_title
;
 Synthesis and characterization of holmium based metal--organic frameworks
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5567
_journal_page_last               5573
_journal_paper_doi               10.1039/D4CE00592A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety
'C96 H36 F12.98 Ho12 N12 O51.02 [+ solvents/ions]'
_chemical_formula_sum            'C96 H36 F12.98 Ho12 N12 O51.02'
_chemical_formula_weight         4399.47
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-05-17 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.0917(5)
_cell_length_b                   18.0917(5)
_cell_length_c                   45.523(2)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.205
_cell_measurement_theta_min      2.252
_cell_volume                     12903.9(8)
_computing_cell_refinement       'SAINT v8.40B (Bruker-AXS, 2021)'
_computing_data_collection       'Bruker APEX4 v2021.10-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker-AXS, 2021)'
_computing_publication_material
'Olex2 1.5 (Dolomanov et al., 2009); CIFTAB (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-QUEST diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            55052
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_min         2.212
_diffrn_source                   'I\mS microfocus sealed tube'
_exptl_absorpt_coefficient_mu    5.526
_exptl_absorpt_correction_T_max  0.2590
_exptl_absorpt_correction_T_min  0.2119
_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            gold
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6075
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         4.113
_refine_diff_density_min         -2.794
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2638
_refine_ls_number_restraints     537
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+1170.3546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1942
_reflns_number_total             2638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00592a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7249334--7249335.cif.'
_cod_original_cell_volume        12904.0(9)
_cod_database_code               7249335
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.852
_shelx_res_checksum              15217
_shelx_hkl_checksum              29732
_shelx_fab_checksum              13563