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#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/15/2001538.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001538
loop_
_publ_author_name
'Bouckaert, J.'
'Maes, D.'
'Lisgarten, J. N.'
'Chattopadhyay, T. K.'
'Palmer, R. A.'
'Mazid, M. A.'
'Gazi, D. M.'
_publ_section_title
;
 Structures of chromium(III) cyclam complexes. 5. Structure of
 <i>trans</i>-dichloro(1,4,8,11-tetraazacyclotetradecane)chromium(III)
 isothiocyanate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1361
_journal_page_last               1363
_journal_paper_doi               10.1107/S010827019300054X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C10 H24 Cl2 Cr1 N4 , S1 C1 N1'
_chemical_formula_sum            'C11 H24 Cl2 Cr N5 S'
_chemical_formula_weight         381.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_atom_type_scat_source           'SHELX76 and IntTabIV'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.7000(10)
_cell_length_b                   10.8780(10)
_cell_length_c                   12.8920(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11.5
_cell_volume                     1640.8(2)
_diffrn_measurement_device       'Enraf-Nonius FAST'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7892
_diffrn_reflns_theta_max         27.0
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1413
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.878
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          1413
_reflns_number_total             2043
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1031.cif
_cod_data_source_block           li1031_structure_1_of_1
_cod_depositor_comments
;
 Marking atoms 'S', 'C8', 'N9' as being disordered around a special position
 with the occupancy of 0.5 after consulting the original publication.

 Antanas Vaitkus,
 2018-01-31
;
_cod_original_cell_volume        1640.8
_cod_original_formula_sum        'C11 H24 Cl2 Cr1 N5 S1'
_cod_database_code               2001538
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y+1/2,z+1/2
3 x+1/2,-y,-z+1/2
4 -x+1/2,y+1/2,-z
5 -x,-y,-z
6 x,y+1/2,-z+1/2
7 -x+1/2,y,z+1/2
8 x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_U_iso_or_equiv
Cr* .0000 .0000 .0000 1 . .01680(10)
Cl -.10710(10) .12490(10) -.10780(10) 1 . .02910(10)
C1 .0730(3) -.1385(3) -.2203(2) 1 . .0377(4)
C2 -.0611(3) -.1470(3) -.1874(2) 1 . .0318(4)
N3 -.0761(2) -.1404(2) -.0732(2) 1 . .0240(4)
C4 -.2040(3) -.1480(3) -.0378(3) 1 . .0329(4)
C5 -.2097(3) -.1216(3) .0776(3) 1 . .0336(4)
N6 -.1530(2) -.0059(2) .0943(2) 1 . .0251(3)
C7 -.1350(3) .0220(3) .2059(2) 1 . .0353(4)
S .5480(3) .0785(2) .0613(2) 0.5 -1 .0488(3)
C8 .4878(9) -.0196(8) .0008(9) 0.5 -1 .0670(5)
N9 .4361(8) -.0896(8) -.0326(7) 0.5 -1 .0568(5)
H1 .1170 -.2109 -.1792 1 . .056(2)
H2 .0743 -.1578 -.3025 1 . .056(2)
H3 -.0963 -.2328 -.2150 1 . .051(2)
H4 -.1074 -.0713 -.2216 1 . .051(2)
H5 -.0386 -.1878 -.0537 1 . .026(2)
H6 -.2379 -.2385 -.0533 1 . .052(2)
H7 -.2534 -.0802 -.0796 1 . .052(2)
H8 -.1667 -.1933 .1205 1 . .047(2)
H9 -.2977 -.1159 .1024 1 . .047(2)
H10 -.2066 .0322 .0785 1 . .049(2)
H11 -.0914 -.0546 .2415 1 . .046(2)
H12 -.2170 .0350 .2429 1 . .046(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N3 Cr Cl 85.60(10) yes
N6 Cr Cl 84.70(10) yes
N3 Cr N6 82.80(10) yes
C2 N3 Cr 116.9(2) yes
C4 N3 Cr 109.1(2) yes
C2 N3 C4 113.5(2) yes
C4 C5 N6 107.0(2) yes
N3 C4 C5 108.5(3) yes
C1 C7 N6 111.6(3) yes
N9 C8 S 171.2(12) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl Cr 2.3120(10) yes
N3 Cr 2.004(2) yes
N6 Cr 2.165(2) yes
N3 C2 1.484(4) yes
N3 C4 1.566(4) yes
N6 C5 1.438(4) yes
N6 C7 1.485(4) yes
C1 C2 1.628(2) yes
C4 C5 1.517(5) yes
C7 C1' 1.472(5) yes
S C8 1.498(10) yes
N9 C8 1.064(11) 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
C7' C1 C2 N3 -69.010(10)
C1 C2 N3 C4 180.00(8)
C2 N3 C4 C5 -171.81(7)
N3 C4 C5 N6 53.850(10)
C4 C5 N6 C7 -170.50(6)
C5 N6 C7 C1' 177.8(2)
N6 C7 C1' C2' -69.420(10)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053846
