data_1101094 _journal_name_full 'Journal of Fluorine Chemistry' _journal_volume 126 _journal_page_first 1543 _journal_page_last 1548 _journal_year 2005 loop_ _publ_author_name 'Raj Pal Sharma' 'Ritu Bala' 'Rajni Sharma' 'Paloth Venugopalan' 'Juan M. Salas' 'Miguel Quir\'os' _publ_section_title ; Second sphere coordination in anion binding: Synthesis, spectroscopic characterization and single crystal X-ray structure determination of hexaamminecobalt(III) dichloride tetrafluoroborate ; _chemical_formula_moiety 'Co H18 N6 3+, B F4 1-, 2 (Cl 1-)' _chemical_formula_sum 'B Cl2 Co F4 H18 N6' _chemical_formula_weight 318.84 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.4973(9) _cell_length_b 7.4289(5) _cell_length_c 12.1669(8) _cell_angle_alpha 90.00 _cell_angle_beta 109.511(1) _cell_angle_gamma 90.00 _cell_volume 1149.92(13) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.842 _diffrn_ambient_temperature 298(2) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.5000 0.5000 0.5000 0.01759(12) Uani 1 2 d S . . N1 N 0.55474(14) 0.2806(2) 0.45242(15) 0.0321(4) Uani 1 1 d . . . H11 H 0.5016 0.2159 0.4061 0.038 Uiso 1 1 calc R . . H12 H 0.5891 0.2162 0.5153 0.038 Uiso 1 1 calc R . . H13 H 0.5984 0.3096 0.4142 0.038 Uiso 1 1 calc R . . N2 N 0.49441(14) 0.6142(2) 0.35318(14) 0.0292(4) Uani 1 1 d . . . H21 H 0.4911 0.7332 0.3600 0.035 Uiso 1 1 calc R . . H22 H 0.4377 0.5760 0.2962 0.035 Uiso 1 1 calc R . . H23 H 0.5518 0.5855 0.3365 0.035 Uiso 1 1 calc R . . N3 N 0.35487(13) 0.4120(2) 0.42702(15) 0.0298(4) Uani 1 1 d . . . H31 H 0.3099 0.4953 0.4340 0.036 Uiso 1 1 d R . . H32 H 0.3461 0.3113 0.4623 0.036 Uiso 1 1 d R . . H33 H 0.3431 0.3898 0.3519 0.036 Uiso 1 1 d R . . Co2 Co 0.0000 0.5000 0.0000 0.01902(12) Uani 1 2 d S . . N4 N 0.09115(18) 0.6748(3) 0.1064(2) 0.0515(6) Uani 1 1 d . . . H41 H 0.1424 0.7073 0.0797 0.062 Uiso 1 1 d R . . H42 H 0.1189 0.6255 0.1767 0.062 Uiso 1 1 d R . . H43 H 0.0537 0.7713 0.1112 0.062 Uiso 1 1 d R . . N5 N 0.08421(16) 0.3064(3) 0.0943(2) 0.0482(6) Uani 1 1 d . . . H51 H 0.0437 0.2106 0.0908 0.058 Uiso 1 1 d R . . H52 H 0.1116 0.3429 0.1680 0.058 Uiso 1 1 d R . . H53 H 0.1358 0.2775 0.0672 0.058 Uiso 1 1 d R . . N6 N -0.09212(19) 0.4904(4) 0.0930(2) 0.0563(7) Uani 1 1 d . . . H61 H -0.1396 0.5782 0.0709 0.068 Uiso 1 1 d R . . H62 H -0.0544 0.5041 0.1680 0.068 Uiso 1 1 d R . . H63 H -0.1247 0.3844 0.0825 0.068 Uiso 1 1 d R . . Cl1 Cl 0.08587(5) 0.49858(7) 0.36954(6) 0.04041(16) Uani 1 1 d . . . Cl2 Cl 0.32731(4) 0.42541(7) 0.12141(5) 0.03527(15) Uani 1 1 d . . . B B 0.7030(2) 0.4557(3) 0.2305(2) 0.0316(5) Uani 1 1 d . . . F1 F 0.60066(13) 0.50620(19) 0.16362(18) 0.0555(5) Uani 1 1 d . . . F2 F 0.72577(11) 0.29753(19) 0.18286(13) 0.0481(4) Uani 1 1 d . . . F3 F 0.77075(13) 0.5889(2) 0.22495(15) 0.0543(4) Uani 1 1 d . . . F4 F 0.70607(15) 0.4270(3) 0.34368(15) 0.0607(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0179(2) 0.0163(2) 0.0189(2) -0.00073(11) 0.00661(15) -0.00023(11) N1 0.0360(9) 0.0258(8) 0.0366(9) -0.0043(7) 0.0149(8) 0.0032(7) N2 0.0321(9) 0.0300(9) 0.0264(8) 0.0037(7) 0.0110(7) -0.0007(7) N3 0.0238(8) 0.0313(9) 0.0322(9) -0.0003(7) 0.0064(7) -0.0045(6) Co2 0.0163(2) 0.0208(2) 0.0202(2) 0.00049(11) 0.00637(15) -0.00022(11) N4 0.0396(11) 0.0466(12) 0.0578(14) -0.0188(11) 0.0025(10) -0.0083(10) N5 0.0274(9) 0.0427(12) 0.0675(14) 0.0244(11) 0.0065(9) 0.0034(8) N6 0.0327(12) 0.105(2) 0.0370(12) 0.0091(11) 0.0193(10) 0.0073(11) Cl1 0.0435(3) 0.0391(3) 0.0412(3) 0.0022(2) 0.0176(3) 0.0035(2) Cl2 0.0282(3) 0.0338(3) 0.0423(3) -0.0032(2) 0.0097(2) -0.00138(19) B 0.0280(12) 0.0282(11) 0.0394(13) -0.0034(10) 0.0122(10) -0.0005(9) F1 0.0349(9) 0.0496(10) 0.0722(12) -0.0008(7) 0.0048(8) 0.0125(6) F2 0.0455(8) 0.0365(7) 0.0561(9) -0.0112(6) 0.0089(7) 0.0100(6) F3 0.0561(9) 0.0516(10) 0.0667(10) -0.0201(8) 0.0357(8) -0.0247(7) F4 0.0750(12) 0.0657(11) 0.0524(10) 0.0126(8) 0.0361(9) 0.0107(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N1 1.9556(17) 3_666 ? Co1 N1 1.9556(16) . ? Co1 N2 1.9563(16) . ? Co1 N2 1.9563(16) 3_666 ? Co1 N3 1.9725(16) 3_666 ? Co1 N3 1.9725(16) . ? N1 H11 0.8900 . ? N1 H12 0.8900 . ? N1 H13 0.8900 . ? N2 H21 0.8900 . ? N2 H22 0.8900 . ? N2 H23 0.8900 . ? N3 H31 0.8900 . ? N3 H32 0.8900 . ? N3 H33 0.8899 . ? Co2 N6 1.942(2) 3_565 ? Co2 N6 1.942(2) . ? Co2 N5 1.9508(19) . ? Co2 N5 1.9508(19) 3_565 ? Co2 N4 1.952(2) 3_565 ? Co2 N4 1.952(2) . ? N4 H41 0.8899 . ? N4 H42 0.8900 . ? N4 H43 0.8900 . ? N5 H51 0.8900 . ? N5 H52 0.8900 . ? N5 H53 0.8900 . ? N6 H61 0.8901 . ? N6 H62 0.8901 . ? N6 H63 0.8901 . ? B F3 1.364(3) . ? B F4 1.381(3) . ? B F2 1.389(3) . ? B F1 1.400(3) . ?