CFA-14 ‒ a perfluorinated metal-organic framework with linear 1-D CoII-chains showing temperature dependent spin-chain magnetic ordering
Fritzsche, Julia Christina; Grzywa, Maciej; Denysenko, Dmytro; Reschke, Stephan; Sugimoto, Kunihisa; Krug, Hans Albrecht; Schmidtner, Daniel; Volkmer, Dirk; Dalton Transactions  (2018) –; doi:10.1039/C8DT02841A

data_7047349
_publ_section_title
;
 CFA-14 -- a perfluorinated metal-organic framework with linear 1-D
 CoII-chains showing temperature dependent spin-chain magnetic ordering
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT02841A
_journal_year                    2018
_chemical_formula_moiety         'C16 H6 Co2 F12 N4 O2'
_chemical_formula_sum            'C16 H6 Co2 F12 N4 O2'
_chemical_formula_weight         632.11
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d'
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-07-10 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3213(11)
_cell_length_b                   20.3213(11)
_cell_length_c                   12.4045(8)
_cell_measurement_reflns_used    8073
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.895
_cell_measurement_theta_min      1.54
_cell_volume                     5122.5(5)
_computing_molecular_graphics    'Diamond 4.4'
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.78201
_diffrn_reflns_av_R_equivalents  0.1739
_diffrn_reflns_av_unetI/netI     0.1000
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16392
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        27.983
_diffrn_reflns_theta_max         28.082
_diffrn_reflns_theta_min         4.370
_diffrn_source                   'SPring-8 BL40XU'
_exptl_absorpt_coefficient_mu    1.809
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       'block crystal'
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.007
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1170
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.1760
_refine_ls_R_factor_gt           0.1254
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3349
_refine_ls_wR_factor_ref         0.3677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                626
_reflns_number_total             1170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02841a2.cif
_cod_data_source_block           CFA-14
_cod_original_cell_volume        5122.5(6)
_cod_database_code               7047349
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              53595