Impact of ligand functionalization on the structure of strontium MOFs prepared in a deep eutectic solvent
Teixeira, Michaël; Baudron, Stéphane A.; CrystEngComm 27 (2025) 5421–5430; doi:10.1039/D5CE00497G

data_7250622
_publ_section_title
;
 Impact of ligand functionalization on the structure of strontium MOFs
 prepared in a deep eutectic solvent
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              5421
_journal_page_last               5430
_journal_paper_doi               10.1039/D5CE00497G
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C14 H16 N4 O6 Sr'
_chemical_formula_weight         423.93
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-05-12 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.2525(2)
_cell_length_b                   22.2525(2)
_cell_length_c                   13.4124(2)
_cell_measurement_reflns_used    14251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1000
_cell_measurement_theta_min      1.6720
_cell_volume                     6641.47(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2930
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.0000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0028238000
_diffrn_orient_matrix_UB_12      -0.0291560000
_diffrn_orient_matrix_UB_13      -0.0120700000
_diffrn_orient_matrix_UB_21      -0.0289254000
_diffrn_orient_matrix_UB_22      -0.0006701000
_diffrn_orient_matrix_UB_23      -0.0141910000
_diffrn_orient_matrix_UB_31      0.0080964000
_diffrn_orient_matrix_UB_32      0.0077965000
_diffrn_orient_matrix_UB_33      -0.0464934000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67163
_diffrn_reflns_av_R_equivalents  0.1537
_diffrn_reflns_av_sigmaI/netI    0.2233
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59036
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_theta_full        24.8200
_diffrn_reflns_theta_max         28.7486
_diffrn_reflns_theta_min         1.2229
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    2.844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       prism
_exptl_crystal_F_000             3424
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+21.1219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4476
_reflns_number_total             4908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00497g2.cif
_cod_data_source_block           SrMOF7
_cod_depositor_comments
'Adding full bibliography for 7250617--7250624.cif.'
_cod_original_cell_volume        6641.47(16)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7250622
_shelx_shelxl_version_number     2018/3
_oxdiff_diffrn_reflns_filtered   5930
_shelx_res_checksum              11550