#------------------------------------------------------------------------------ #$Date: 2013-12-28 09:07:06 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91932 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/50/26/1502675.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1502675 loop_ _publ_author_name 'Mebs, Stefan' 'Grabowsky, Simon' 'F\"orster, Diana' 'Kickbusch, Rainer' 'Hartl, Monika' 'Daemen, Luke L.' 'Morgenroth, Wolfgang' 'Luger, Peter' 'Paulus, Beate' 'Lentz, Dieter' _publ_contact_author ; Prof. Dr. Dieter Lentz Institut f\"ur Chemie und Biochemie Anorganische Chemie Freie Universit\"at Berlin Fabeckstr. 34-36 14195, Berlin Germany ; _publ_section_title ; Charge transfer via the dative N-B bond and dihydrogen contacts. Experimental and theoretical electron density studies of small Lewis acid-base adducts. ; _journal_issue 37 _journal_name_full 'The journal of physical chemistry. A' _journal_page_first 10185 _journal_page_last 10196 _journal_volume 114 _journal_year 2010 _chemical_absolute_configuration fb _chemical_formula_moiety 'B F3 H3 N' _chemical_formula_sum 'B F3 H3 N' _chemical_formula_weight 84.84 _chemical_name_common 'Ammonia Trifluoroborane' _chemical_name_systematic ; ? ; _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 8.0067(8) _cell_length_b 7.9511(8) _cell_length_c 9.2216(9) _cell_measurement_temperature 95(2) _cell_volume 587.07(10) _computing_cell_refinement 'SAINT (BRUKER-AXS)' _computing_data_collection 'SMART (BRUKER-AXS)' _computing_data_reduction 'SAINT (BRUKER-AXS)' _computing_molecular_graphics 'Volkov et al, (2006)' _computing_publication_material 'Volkov et al, (2006)' _computing_structure_refinement 'Volkov et al, (2006)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 95(2) _diffrn_measured_fraction_theta_full 1.0 _diffrn_measured_fraction_theta_max 1.0 _diffrn_measurement_device_type 'BRUKER SMART CCD' _diffrn_measurement_method \w _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 0.0275 _diffrn_reflns_av_sigmaI/netI 0.0093 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 65269 _diffrn_reflns_reduction_process ; Scaled and merged with Sortav R.H. Blessing, (1987) Cryst. Rev. 1, 3-58 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397 ; _diffrn_reflns_theta_full 52.08 _diffrn_reflns_theta_max 52.08 _diffrn_reflns_theta_min 4.23 _exptl_absorpt_coefficient_mu 0.249 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.920 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 336 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.293 _refine_diff_density_min -0.089 _refine_diff_density_rms 0.040 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 2.025 _refine_ls_matrix_type full _refine_ls_number_parameters 93 _refine_ls_number_reflns 3127 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.024 _refine_ls_R_factor_gt 0.014 _refine_ls_R_Fsqd_factor 0.029 _refine_ls_shift/su_max 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; calc w2 = 1/[s^2^(Fo^2^)] ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.031 _reflns_number_gt 3127 _reflns_number_total 3357 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file jp100995n_si_001.cif _[local]_cod_data_source_block fluoro _cod_database_code 1502675 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' loop_ _atom_local_axes_atom_label _atom_local_axes_atom0 _atom_local_axes_ax1 _atom_local_axes_atom1 _atom_local_axes_atom2 _atom_local_axes_ax2 F(1) B(1) Z F(1) F(2) Y F(2) B(1) Z F(2) F(3) Y F(3) B(1) Z F(3) F(1) Y N(1) B(1) Z N(1) H(1) Y B(1) N(1) Z B(1) F(1) Y H(1) N(1) Z H(1) H(2) Y H(2) N(1) Z H(2) H(3) Y H(3) N(1) Z H(3) H(1) Y loop_ _atom_rho_multipole_atom_label _atom_rho_multipole_coeff_Pv _atom_rho_multipole_coeff_P00 _atom_rho_multipole_coeff_P11 _atom_rho_multipole_coeff_P1-1 _atom_rho_multipole_coeff_P10 _atom_rho_multipole_coeff_P20 _atom_rho_multipole_coeff_P21 _atom_rho_multipole_coeff_P2-1 _atom_rho_multipole_coeff_P22 _atom_rho_multipole_coeff_P2-2 _atom_rho_multipole_coeff_P30 _atom_rho_multipole_coeff_P31 _atom_rho_multipole_coeff_P3-1 _atom_rho_multipole_coeff_P32 _atom_rho_multipole_coeff_P3-2 _atom_rho_multipole_coeff_P33 _atom_rho_multipole_coeff_P3-3 _atom_rho_multipole_coeff_P40 _atom_rho_multipole_coeff_P41 _atom_rho_multipole_coeff_P4-1 _atom_rho_multipole_coeff_P42 _atom_rho_multipole_coeff_P4-2 _atom_rho_multipole_coeff_P43 _atom_rho_multipole_coeff_P4-3 _atom_rho_multipole_coeff_P44 _atom_rho_multipole_coeff_P4-4 _atom_rho_multipole_kappa _atom_rho_multipole_kappa_prime0 _atom_rho_multipole_kappa_prime1 _atom_rho_multipole_kappa_prime2 _atom_rho_multipole_kappa_prime3 _atom_rho_multipole_kappa_prime4 _atom_rho_multipole_radial_slater_n0 _atom_rho_multipole_radial_slater_zeta0 _atom_rho_multipole_radial_slater_n1 _atom_rho_multipole_radial_slater_zeta1 _atom_rho_multipole_radial_slater_n2 _atom_rho_multipole_radial_slater_zeta2 _atom_rho_multipole_radial_slater_n3 _atom_rho_multipole_radial_slater_zeta3 _atom_rho_multipole_radial_slater_n4 _atom_rho_multipole_radial_slater_zeta4 F(1) 7.273(11) 0 0 0 -0.030(4) -0.031(5) 0 0 0 0 -0.005(3) 0 0 0 0 0 0 0.005(4) 0 0 0 0 0 0 0 0 0.987095 1.377189 1.377189 1.377189 1.377189 1.377189 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3 5.1078857142857 4 5.1078857142857 F(2) 7.278(11) 0 0 0 -0.030(4) -0.028(5) 0 0 0 0 -0.006(3) 0 0 0 0 0 0 0.005(4) 0 0 0 0 0 0 0 0 0.987095 1.377189 1.377189 1.377189 1.377189 1.377189 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3 5.1078857142857 4 5.1078857142857 F(3) 7.288(11) 0 0 0 -0.030(4) -0.026(5) 0 0 0 0 -0.003(3) 0 0 0 0 0 0 0.009(4) 0 0 0 0 0 0 0 0 0.987095 1.377189 1.377189 1.377189 1.377189 1.377189 2 5.1078857142857 2 5.1078857142857 2 5.1078857142857 3 5.1078857142857 4 5.1078857142857 N(1) 5.12(3) 0 0 0 0.039(7) 0.018(6) 0 0 0 0 0.175(7) 0 0 0 0 -0.006(5) -0.112(7) 0.001(8) 0 0 0 0 0.002(7) 0.069(8) 0 0 0.98706 0.910257 0.910257 0.910257 0.910257 0.910257 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936 B(1) 2.80(3) 0 0 0 -0.069(11) -0.054(9) 0 0 0 0 0.464(13) 0 0 0 0 0.007(11) -0.507(11) 0.222(14) 0 0 0 0 -0.031(14) 0.370(15) 0 0 1.017738 0.948197 0.948197 0.948197 0.948197 0.948197 2 2.5246 2 2.5246 2 2.5246 3 2.5246 4 2.5246 H(1) 0.754(13) 0 0 0 0.172(8) 0.050(12) 0 0 0 0 0.071(15) 0 0 0 0 0 0 0.05(2) 0 0 0 0 0 0 0 0 1.146547 1.29 1.29 1.29 1.29 1.29 0 2 1 2 2 2 3 2 4 2 H(2) 0.677(11) 0 0 0 0.165(7) 0.023(9) 0 0 0 0 -0.003(13) 0 0 0 0 0 0 -0.008(15) 0 0 0 0 0 0 0 0 1.146547 1.29 1.29 1.29 1.29 1.29 0 2 1 2 2 2 3 2 4 2 H(3) 0.804(13) 0 0 0 0.204(8) 0.086(12) 0 0 0 0 -0.016(17) 0 0 0 0 0 0 -0.010(18) 0 0 0 0 0 0 0 0 1.146547 1.29 1.29 1.29 1.29 1.29 0 2 1 2 2 2 3 2 4 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 F(1) 0.01731(3) 0.00899(4) 0.01432(4) -0.00355(4) -0.00050(2) 0.001785(19) F(2) 0.01134(3) 0.01373(4) 0.01567(3) 0.00313(2) 0.00483(4) 0.00183(2) F(3) 0.01358(3) 0.01626(4) 0.00906(4) 0.00077(2) -0.00253(2) -0.00173(3) N(1) 0.00986(3) 0.00934(3) 0.00947(3) 0.00067(2) -0.000453(19) 0.00033(2) B(1) 0.00920(3) 0.00839(4) 0.00860(3) -0.00003(3) 0.00039(2) 0.00013(3) H(1) 0.026245 0.013279 0.030276 -0.00285 -0.001225 0.001523 H(2) 0.015128 0.030491 0.025801 0.003433 0.004826 0.001982 H(3) 0.030694 0.027185 0.01361 0.001842 -0.004622 -0.001032 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_U_iso_or_equiv F(1) 0.075595(16) -0.04782(2) 0.172605(9) 1 8 0.014 F(2) 0.30851(2) 0.088195(12) 0.091748(13) 1 8 0.014 F(3) 0.193702(11) 0.161470(14) 0.309737(19) 1 8 0.013 N(1) 0.045966(11) 0.238414(13) 0.091406(10) 1 8 0.010 B(1) 0.160719(14) 0.104946(15) 0.170053(12) 1 8 0.009 H(1) 0.096855 0.356012 0.090329 1 8 0.023 H(2) -0.06583 0.24292 0.144296 1 8 0.024 H(3) 0.024246 0.212898 -0.015341 1 8 0.024 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag B(1) N(1) H(1) 112.823 1_555 1_555 1_555 yes B(1) N(1) H(2) 108.326 1_555 1_555 1_555 yes B(1) N(1) H(3) 114.113 1_555 1_555 1_555 yes H(1) N(1) H(2) 108.845 1_555 1_555 1_555 yes H(1) N(1) H(3) 103.948 1_555 1_555 1_555 yes H(2) N(1) H(3) 108.592 1_555 1_555 1_555 yes F(1) B(1) F(2) 109.944(10) 1_555 1_555 1_555 yes F(1) B(1) F(3) 111.060(9) 1_555 1_555 1_555 yes F(1) B(1) N(1) 107.993(9) 1_555 1_555 1_555 yes F(2) B(1) F(3) 110.494(9) 1_555 1_555 1_555 yes F(2) B(1) N(1) 108.683(9) 1_555 1_555 1_555 yes F(3) B(1) N(1) 108.589(9) 1_555 1_555 1_555 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag F(1) B(1) 1.3930(2) 1_555 1_555 yes F(2) B(1) 1.3926(2) 1_555 1_555 yes F(3) B(1) 1.3896(2) 1_555 1_555 yes N(1) B(1) 1.5800(2) 1_555 1_555 yes N(1) H(1) 1.02000 1_555 1_555 yes N(1) H(2) 1.02000 1_555 1_555 yes N(1) H(3) 1.02000 1_555 1_555 yes loop_ _atom_dummy_label _atom_dummy_fract_x _atom_dummy_fract_y _atom_dummy_fract_z DUM0 0 0 0 _journal_paper_doi 10.1021/jp100995n