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_7712782
_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_sum            'C104.85 H89.98 F9 N7.28 O27.28 Sr5'
_chemical_formula_weight         2497.59
_chemical_name_common            'UoC-9(Sr), LT'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual-space
_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                   33.3980(18)
_cell_length_b                   16.1210(8)
_cell_length_c                   29.5890(15)
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.42
_cell_volume                     15931.0(14)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            212779
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.334
_diffrn_reflns_theta_min         1.839
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5029
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.130
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Flack x determined using 9864 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1664
_refine_ls_number_reflns         41203
_refine_ls_number_restraints     1567
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0676
_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^)+(0.1202P)^2^+10.8734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2085
_reflns_Friedel_coverage         0.724
_reflns_Friedel_fraction_full    0.899
_reflns_Friedel_fraction_max     0.674
_reflns_number_gt                28085
_reflns_number_total             41203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00422h2.cif
_cod_data_source_block           mo_Sebastian_FDP_10B_0m_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__exptl_absorpt_correction_type' was replaced with
'_exptl_absorpt_correction_type'.

Automatic conversion script
Id: cif_correct_tags 8170 2020-07-09 18:12:32Z antanas 

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_database_code               7712782
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.820
_shelx_res_checksum              29709
_shelx_hkl_checksum              63521
_shelx_fab_checksum              52037