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_7250620
_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_moiety         'C14 H14 Br2 N4 O6 Sr'
_chemical_formula_sum            'C14 H14 Br2 N4 O6 Sr'
_chemical_formula_weight         581.73
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-05-12 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                93.1060(10)
_cell_angle_beta                 90.1830(10)
_cell_angle_gamma                100.0560(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3624(3)
_cell_length_b                   10.0318(4)
_cell_length_c                   11.0092(4)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.70
_cell_volume                     907.96(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       '\f and \w shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41117
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.036
_diffrn_reflns_theta_min         2.065
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    7.411
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         5321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0233P)^2^+0.9125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4583
_reflns_number_total             5321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00497g2.cif
_cod_data_source_block           SrMOF2
_cod_depositor_comments
'Adding full bibliography for 7250617--7250624.cif.'
_cod_database_code               7250620
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.524
_shelx_estimated_absorpt_t_max   0.665
_shelx_res_checksum              74500