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_7045283
_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            'C23 H24 F8 N4 O7 Zn'
_chemical_formula_weight         685.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                90
_cell_angle_beta                 117.835(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2883(3)
_cell_length_b                   12.75359(18)
_cell_length_c                   15.0763(3)
_cell_measurement_reflns_used    11747
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      3.97
_cell_volume                     2599.47(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24699
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.540
_diffrn_reflns_theta_min         3.411
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6986
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+1.5267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6118
_reflns_number_total             6986
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7dt04566b2.cif
_cod_data_source_block           sn565
_cod_depositor_comments
'Adding full bibliography for 7045279--7045284.cif.'
_cod_original_cell_volume        2599.46(10)
_cod_database_code               7045283
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.930
_shelx_res_checksum              9699