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#$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
