Metal-organic frameworks based on octafluorobiphenyl-4,4'-dicarboxylate: synthesis, crystal structure, and surface functionality.
Cheplakova, Anastasia M.; Kovalenko, Konstantin A.; Samsonenko, Denis G.; Lazarenko, Vladimir A.; Khrustalev, Victor N.; Vinogradov, Andrey S.; Karpov, Victor M.; Platonov, Vyacheslav E.; Fedin, Vladimir P.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3283–3297; doi:10.1039/c7dt04566b

data_7045284
_publ_section_title
;
 Metal-organic frameworks based on octafluorobiphenyl-4,4'-dicarboxylate:
 synthesis, crystal structure, and surface functionality.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3283
_journal_page_last               3297
_journal_paper_doi               10.1039/c7dt04566b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C38.5 H30 F16 N2 O12.5 Zn2'
_chemical_formula_weight         1155.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-24 deposited with the CCDC.
2018-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                81.81(3)
_cell_angle_beta                 88.66(3)
_cell_angle_gamma                84.56(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7098(19)
_cell_length_b                   15.254(3)
_cell_length_c                   15.257(3)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.3
_cell_measurement_theta_min      3.9
_cell_volume                     2226.5(8)
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Automar (MarXperts, 2015)'
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.9699
_diffrn_reflns_av_R_equivalents  0.1763
_diffrn_reflns_av_unetI/netI     0.1958
_diffrn_reflns_Laue_measured_fraction_full 0.917
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26688
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.760
_diffrn_reflns_theta_min         3.901
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    2.762
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       needle
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.347
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.0134(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.1034
_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^)+(0.1397P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2467
_refine_ls_wR_factor_ref         0.2857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4809
_reflns_number_total             8577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04566b2.cif
_cod_data_source_block           SN568_sq
_cod_depositor_comments
'Adding full bibliography for 7045279--7045284.cif.'
_cod_original_cell_volume        2226.6(8)
_cod_original_formula_sum        'C38.50 H30 F16 N2 O12.50 Zn2'
_cod_database_code               7045284
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.682
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              24736
_shelx_fab_checksum              51619