CFA-15 - a perfluorinated metal-organic framework with linear 1-D Cu<sup>II</sup>-chains containing accessible unsaturated, reactive metal centres.
Fritzsche, J.; Ettlinger, R.; Grzywa, M.; Jantz, S. G.; Kalytta-Mewes, A; Bunzen, H.; Höppe, H A; Volkmer, D.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15236–15246; doi:10.1039/c9dt02133g

data_7701255
_publ_section_title
;
 CFA-15 - a perfluorinated metal-organic framework with linear 1-D
 Cu<sup>II</sup>-chains containing accessible unsaturated, reactive metal
 centres.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15236
_journal_page_last               15246
_journal_paper_doi               10.1039/c9dt02133g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C6 H2 F6 N2 O2'
_chemical_formula_weight         248.10
_chemical_name_common
'3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-05-02 deposited with the CCDC.    2019-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7891(4)
_cell_length_b                   6.9057(3)
_cell_length_c                   17.1652(9)
_cell_measurement_reflns_used    7108
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.373
_cell_volume                     804.76(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.530
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 0.530
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7108
_diffrn_reflns_point_group_measured_fraction_full 0.528
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         19.942
_diffrn_reflns_theta_min         2.373
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of G\"ottingen, Germany.)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_description       rod
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Flack x determined using 0 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         418
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+11.1404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1447
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.525
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                414
_reflns_number_total             418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02133g2.cif
_cod_data_source_block           H2-tfpc
_cod_depositor_comments
'Adding full bibliography for 7701254--7701255.cif.'
_cod_database_code               7701255
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.967
_shelxl_version_number           2013-4
_shelx_res_checksum              41063
_publcif_funding_html
;
;