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_7249334
_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         'C36 H37 Ho2 N7 O16, C3 H7 N O'
_chemical_formula_sum            'C39 H44 Ho2 N8 O17'
_chemical_formula_weight         1226.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                73.0480(10)
_cell_angle_beta                 84.5140(10)
_cell_angle_gamma                70.0620(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8693(2)
_cell_length_b                   13.6840(4)
_cell_length_c                   19.1526(5)
_cell_measurement_reflns_used    9388
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.411
_cell_measurement_theta_min      2.229
_cell_volume                     2325.88(10)
_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  0.0390
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65729
_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         25.342
_diffrn_reflns_theta_min         2.323
_diffrn_source                   'I\mS microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.455
_exptl_absorpt_correction_T_max  0.0628
_exptl_absorpt_correction_T_min  0.0379
_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    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.907
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     1563
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+6.6685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7484
_reflns_number_total             8489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00592a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7249334--7249335.cif.'
_cod_database_code               7249334
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.846
_shelx_res_checksum              79477
_shelx_hkl_checksum              79745