Fluorine magic: one new organofluorine linker leads to three new metal‒organic frameworks
Peikert, K.; Hoffmann, F.; Fröba, M.; CrystEngComm 17 (2015) 353–; doi:10.1039/C4CE00408F

data_7216036
_publ_section_title
;
 Fluorine magic: one new organofluorine linker leads to three new
 metal--organic frameworks
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              353
_journal_paper_doi               10.1039/C4CE00408F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C18 H10 Cu3 F2 O15, 4(C4 H9 N O)'
_chemical_formula_sum            'C34 H37 Cu3 F2 O19'
_chemical_formula_weight         978.26
_chemical_name_common            UHM-31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.31360(10)
_cell_length_b                   26.31360(10)
_cell_length_c                   26.31360(10)
_cell_measurement_reflns_used    5487
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      69.0
_cell_measurement_theta_min      4.5
_cell_volume                     18219.68(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Mercury Win 3.3, 2014'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0036
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            908
_diffrn_reflns_theta_full        68.74
_diffrn_reflns_theta_max         68.74
_diffrn_reflns_theta_min         4.75
_exptl_absorpt_coefficient_mu    2.306
_exptl_absorpt_correction_T_max  0.8552
_exptl_absorpt_correction_T_min  0.8021
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7968
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
The contributions of 2334 electrons were removed from the unit-cell
contents. In space group Fm-3m 2334/192 = 12.2  electrons were removed
from the asymmetric unit. With Z being 16, 194 electrons would be
associated with one formula unit, consistent with 4 DMA solvent
molecules per formula unit.
All level A alarms in CIFCHECK are being produced because the
cell contents from UNIT instruction and atom list do not agree.
(This was the wish of the crystallographic reviewer).
;
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1211P)^2^+22.4921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2212
_reflns_number_gt                732
_reflns_number_total             908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00408f2.cif
_cod_data_source_block           kp-mof-72m2-sr
_cod_depositor_comments
'Adding full bibliography for 7216036--7216038.cif.'
_cod_database_code               7216036