Organotrifluoroborates as attractive self-assembling systems: the case of bifunctional dipotassium phenylene-1,4-bis(trifluoroborate).
Falcicchio, Aurelia; Nilsson Lill, Sten O.; Perna, Filippo M.; Salomone, Antonio; Coppi, Donato I.; Cuocci, Corrado; Stalke, Dietmar; Capriati, Vito; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19447–19450; doi:10.1039/c5dt02020d

data_7035577
_publ_section_title
;
 Organotrifluoroborates as attractive self-assembling systems: the case of
 bifunctional dipotassium phenylene-1,4-bis(trifluoroborate).
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19447
_journal_page_last               19450
_journal_paper_doi               10.1039/c5dt02020d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C6 H4.66667 B2 F6 K2 O0.33333'
_chemical_formula_weight         147.96
_chemical_name_common
'Dipotassium Phenylene-1,4-Bis(Trifluoroborate)'
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical    Hygroscopic
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-26 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            48
_cell_length_a                   17.597(9)
_cell_length_b                   17.597(9)
_cell_length_c                   40.203(9)
_cell_measurement_reflns_used    439
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      5.01
_cell_volume                     12449(9)
_computing_cell_refinement       'DIRAX (Duisenberg,1992)'
_computing_data_collection       'COLLECT (Nonius, 2002) '
_computing_data_reduction        'EVAL (Nonius, 2002)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997), Mercury (Macrae, et. al., 2006)'
_computing_publication_material  'WingX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR2011, updated version of SIR2008 (Burla et al., 2007)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            67212
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         5.01
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_correction_T_min  0.7286
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6976
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+18.9397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                2365
_reflns_number_total             3565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02020d2.cif
_cod_data_source_block           doc001-2
_cod_depositor_comments
;
          Adding full bibliography for 7035577.cif.

2018-09-13
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         887.75
_cod_original_formula_units_Z            16
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'C18 H14 B6 F18 K6 O1'
_cod_database_code               7035577