#------------------------------------------------------------------------------ #$Date: 2020-02-06 12:30:18 +0200 (Thu, 06 Feb 2020) $ #$Revision: 247912 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557261.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_1557261 loop_ _publ_author_name 'Dossing, Anders' 'Engberg, Pernille' 'Hazell, Rita' _publ_section_title ; Crystal Structures and Nitrosation Reactions of Triamminetriazido Complexes of Chromium(III) ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 849 _journal_page_last 854 _journal_paper_doi 10.3891/acta.chem.scand.51-0849 _journal_volume 51 _journal_year 1997 _chemical_formula_sum 'Cr H9 N12' _chemical_formula_weight 229.18 _chemical_name_common ; fac-[Cr(NH3)3(N3)3} ; _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.444(9) _cell_angle_beta 112.496(7) _cell_angle_gamma 88.31(1) _cell_formula_units_Z 2 _cell_length_a 7.515(1) _cell_length_b 9.759(2) _cell_length_c 6.5665(9) _cell_volume 442.08(13) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 1.245 _exptl_crystal_density_diffrn 1.721 _refine_ls_goodness_of_fit_ref 1.371 _refine_ls_number_parameters 154 _refine_ls_number_reflns 2073 _refine_ls_R_factor_gt 0.040 _refine_ls_wR_factor_gt 0.051 _cod_data_source_file Acta-Chem-Scand-1997-51-849-2.cif _cod_data_source_block 2 _cod_original_formula_sum 'H9 Cr N12' _cod_database_code 1557261 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cr Cr Uiso 1.01389(4) 0.24344(3) 0.77030(5) 1.000 0.0258(2) . . . . N1 N Uiso 1.1858(4) 0.0757(3) 0.8914(5) 1.000 0.0430(10) . . . . N2 N Uiso 1.2280(3) 0.3766(2) 0.9945(4) 1.000 0.0370(10) . . . . N3 N Uiso 1.1428(3) 0.2397(3) 0.5388(4) 1.000 0.0410(10) . . . . N4 N Uiso 0.8622(3) 0.4115(2) 0.6646(4) 1.000 0.0470(10) . . . . N5 N Uiso 0.7516(3) 0.4339(2) 0.4887(4) 1.000 0.0420(10) . . . . N6 N Uiso 0.6439(4) 0.4634(3) 0.3221(5) 1.000 0.078(2) . . . . N7 N Uiso 0.8128(3) 0.1078(2) 0.5511(3) 1.000 0.0470(10) . . . . N8 N Uiso 0.6443(3) 0.1308(2) 0.4617(3) 1.000 0.0380(10) . . . . N9 N Uiso 0.4826(3) 0.1475(3) 0.3732(4) 1.000 0.0560(10) . . . . N10 N Uiso 0.9035(3) 0.2388(2) 1.0098(4) 1.000 0.0450(10) . . . . N11 N Uiso 0.7333(3) 0.2285(2) 0.9574(3) 1.000 0.0380(10) . . . . N12 N Uiso 0.5707(3) 0.2157(3) 0.9144(4) 1.000 0.0610(10) . . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cr Cr 0.3209 0.6236 ' 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' 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 N1 Cr N2 89.59(10) . . . yes N1 Cr N3 86.91(12) . . . yes N1 Cr N4 176.67(11) . . . yes N1 Cr N7 88.42(10) . . . yes N1 Cr N10 89.20(11) . . . yes N2 Cr N3 90.97(10) . . . yes N2 Cr N4 87.12(9) . . . yes N2 Cr N7 177.73(9) . . . yes N2 Cr N10 87.78(9) . . . yes N3 Cr N4 92.60(11) . . . yes N3 Cr N7 87.85(10) . . . yes N3 Cr N10 175.93(10) . . . yes N4 Cr N7 94.86(9) . . . yes N4 Cr N10 91.21(9) . . . yes N7 Cr N10 93.27(9) . . . yes Cr N4 N5 131.63(18) . . . yes N4 N5 N6 176.1(3) . . . yes Cr N7 N8 125.36(16) . . . yes N7 N8 N9 177.4(3) . . . yes Cr N10 N11 119.56(18) . . . yes N10 N11 N12 177.2(3) . . . 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 Cr N1 2.089(3) . . yes Cr N2 2.080(2) . . yes Cr N3 2.089(3) . . yes Cr N4 2.003(2) . . yes Cr N7 2.033(2) . . yes Cr N10 2.045(2) . . yes N4 N5 1.177(3) . . yes N5 N6 1.146(4) . . yes N7 N8 1.201(3) . . yes N8 N9 1.145(3) . . yes N10 N11 1.195(3) . . yes N11 N12 1.151(3) . . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Cr N4 N5 147.8(3) . . . . no N3 Cr N4 N5 56.9(3) . . . . no N7 Cr N4 N5 -31.1(3) . . . . no N10 Cr N4 N5 -124.5(3) . . . . no N1 Cr N7 N8 157.8(2) . . . . no N3 Cr N7 N8 -115.3(2) . . . . no N4 Cr N7 N8 -22.8(2) . . . . no N10 Cr N7 N8 68.7(2) . . . . no N1 Cr N10 N11 -124.1(2) . . . . no N2 Cr N10 N11 146.32(19) . . . . no N4 Cr N10 N11 59.25(19) . . . . no N7 Cr N10 N11 -35.70(19) . . . . no