The synthesis, molecular structure and supramolecular architecture of complexes between the ammonia adduct of tris(pentafluorophenyl)boron and a series of mono and polydentate hydrogen-bond acceptors
Fuller, Anna-Marie; Mountford, Andrew J.; Coles, Simon J.; Horton, Peter N.; Hughes, David L.; Hursthouse, Michael B.; Male, Louise; Lancaster, Simon J.; Dalton Transactions  (2008) 6381–6392; doi:10.1039/b808208a

data_7004518
_publ_section_title
;
 The synthesis, molecular structure and supramolecular architecture of
 complexes between the ammonia adduct of tris(pentafluorophenyl)boron
 and a series of mono and polydentate hydrogen-bond acceptors
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              6381
_journal_page_last               6392
_journal_paper_doi               10.1039/b808208a
_journal_year                    2008
_chemical_formula_moiety         'C18 F15 H3 N B, C7 H18 Cl N2, Cl'
_chemical_formula_structural     '(C6F5)3BNH3 (CH3)2NCH2CH2N(CH3)2CH2Cl+ Cl-'
_chemical_formula_sum            'C25 H21 B Cl2 F15 N3'
_chemical_formula_weight         730.16
_chemical_name_common            AnnaF15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                111.1075(9)
_cell_angle_beta                 106.7322(4)
_cell_angle_gamma                104.885(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6506(3)
_cell_length_b                   12.6740(5)
_cell_length_c                   13.1477(9)
_cell_measurement_temperature    140(1)
_cell_volume                     1450.72(13)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p20 beta
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.27p20 beta
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p20 beta
;
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12150
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.407
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         3774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0633
_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^)+(0.1309P)^2^+0.7903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                2558
_reflns_number_total             3774
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b808208a.txt
_cod_data_source_block           6
_cod_original_cell_volume        1450.72(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004518