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_7045279
_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 H19 F16 N5 O10 Zn2'
_chemical_formula_weight         1140.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                 115.323(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9662(6)
_cell_length_b                   15.2357(4)
_cell_length_c                   18.9398(7)
_cell_measurement_reflns_used    9135
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      3.61
_cell_volume                     4425.4(3)
_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      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.813
_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  0.0189
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.813
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22921
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.097
_diffrn_reflns_theta_min         3.418
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98545
_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    1.712
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.552
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         9659
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0418P)^2^+9.4002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8074
_reflns_number_total             9659
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7dt04566b2.cif
_cod_data_source_block           sn543
_cod_depositor_comments
'Adding full bibliography for 7045279--7045284.cif.'
_cod_database_code               7045279
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.820
_shelx_res_checksum              13479