Fluorinated Linkers Enable the Synthesis of Flexible MOFs with 1D Alkaline Earth SBUs and a Temperature-Induced Phase Transition
Ruschewitz, Uwe; Sebastian, Sean; Dicke, Finn P.; Dalton Transactions  (2023) –; doi:10.1039/D3DT00422H

data_7712780
_publ_section_title
;
 Fluorinated Linkers Enable the Synthesis of Flexible MOFs with 1D
 Alkaline Earth SBUs and a Temperature-Induced Phase Transition
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00422H
_journal_year                    2023
_chemical_formula_moiety
'(Sr 2+)5 , (C27 H12 O6 F3 3-)3, (C3 H7 N O)5, O, (C2 H3 O2 1-)'
_chemical_formula_sum            'C98 H74 F9 N5 O26 Sr5'
_chemical_formula_weight         2346.7661
_chemical_name_common            'UoC-9(Sr), RT'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           46
_space_group_name_Hall           'I 2 -2a'
_space_group_name_H-M_alt        'I m a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-02-09 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.367(3)
_cell_length_b                   16.7390(17)
_cell_length_c                   28.876(3)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      18.87
_cell_measurement_theta_min      2.22
_cell_volume                     16128(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      270(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            97776
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         19.664
_diffrn_reflns_theta_min         1.920
_diffrn_source                   fine-focus
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.966
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4704
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.445(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         14622
_refine_ls_number_restraints     349
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0585P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                11248
_reflns_number_total             14622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00422h2.cif
_cod_data_source_block           ag_Sebastian_SSS_369_0ma_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_formula_sum        'C98 H74 Sr5 F9 N5 O26'
_cod_database_code               7712780
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              55358
_shelx_hkl_checksum              94644
_shelx_fab_checksum              993