CFA-4 - a fluorinated metal-organic framework with exchangeable interchannel cations
Fritzsche, Julia Christina; Grzywa, Maciej; Denysenko, Dmytro; Bon, Volodymyr; Senkovska, Irena; Kaskel, Stefan; Volkmer, Dirk; Dalton Trans.  (2017) –; doi:10.1039/C7DT00582B

data_7042854
_publ_section_title
;
 CFA-4 - a fluorinated metal-organic framework with exchangeable
 interchannel cations
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00582B
_journal_year                    2017
_chemical_formula_moiety
'C48 H12 Cu5 F36 N12 1-,Cu 1+, 4.75(C3 H7 N O)'
_chemical_formula_sum            'C62.25 H45.25 Cu6 F36 N16.75 O4.75'
_chemical_formula_weight         2169.14
_space_group_crystal_system      hexagonal
_space_group_IT_number           182
_space_group_name_Hall           'P 6c 2c'
_space_group_name_H-M_alt        'P 63 2 2'
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-04-24 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            6
_cell_length_a                   23.630(5)
_cell_length_b                   23.630(5)
_cell_length_c                   41.390(5)
_cell_measurement_reflns_used    473
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      3.76
_cell_volume                     20015(7)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Diamond 4.1'
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       \f
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            81573
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        32.098
_diffrn_reflns_theta_max         36.162
_diffrn_reflns_theta_min         2.234
_diffrn_source                   'PX 14.2 beamline BESSY II'
_exptl_absorpt_coefficient_mu    1.856
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prisms'
_exptl_crystal_F_000             6432
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.490(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         15739
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0506
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1656
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                9132
_reflns_number_total             15739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00582b2.cif
_cod_data_source_block           CFA-4
_cod_original_cell_volume        20015(9)
_cod_database_code               7042854
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              40460