#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/11/7051178.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_7051178
loop_
_publ_author_name
'R. Lescouezec'
'G. Marinescu'
'M. C. Munoz'
'D. Luneau'
'M. Andruh'
'F. Lloret'
'J. Faus'
'M. Julve'
'J. A. Mata'
'R. Llusar'
'J. Cano'
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1224
_journal_page_last               1235
_journal_paper_doi               10.1039/b104469a
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         'Hdpa[Cr(dpa)(ox)2] . 4H2O'
_chemical_formula_sum            'C24 H27 Cr N6 O12'
_chemical_formula_weight         643.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.78(2)
_cell_angle_beta                 95.838(14)
_cell_angle_gamma                111.39(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2942(16)
_cell_length_b                   11.380(3)
_cell_length_c                   14.292(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1391.6(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.536
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7051178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cr1 Cr 0.20884(5) 0.20680(5) 0.38264(3) 0.0284(2) Uani 1 1 d . . .
N1 N 0.3438(3) 0.1632(3) 0.48646(18) 0.0297(6) Uani 1 1 d . . .
N2 N 0.3973(3) 0.3747(3) 0.38341(19) 0.0312(6) Uani 1 1 d . . .
N3 N 0.5789(3) 0.2790(3) 0.4305(2) 0.0351(7) Uani 1 1 d . . .
O1 O 0.2820(2) 0.1327(2) 0.27789(16) 0.0345(6) Uani 1 1 d . . .
O2 O 0.0512(2) 0.0329(2) 0.37109(16) 0.0380(6) Uani 1 1 d . . .
O3 O 0.0647(3) 0.2528(2) 0.29400(15) 0.0373(6) Uani 1 1 d . . .
O4 O 0.1097(2) 0.2717(2) 0.47742(15) 0.0362(6) Uani 1 1 d . . .
O5 O 0.2027(3) -0.0330(3) 0.16855(19) 0.0552(7) Uani 1 1 d . . .
O6 O -0.0276(3) -0.1547(3) 0.2818(2) 0.0587(8) Uani 1 1 d . . .
O7 O -0.1624(3) 0.2796(3) 0.29502(19) 0.0588(8) Uani 1 1 d . . .
O8 O -0.0943(3) 0.3279(3) 0.49070(18) 0.0483(7) Uani 1 1 d . . .
C1 C 0.2693(4) 0.0905(3) 0.5522(2) 0.0382(8) Uani 1 1 d . . .
H1 H 0.1625 0.0697 0.5506 0.056(3) Uiso 1 1 calc R . .
C2 C 0.3446(4) 0.0472(4) 0.6198(3) 0.0433(9) Uani 1 1 d . . .
H2 H 0.2906 -0.0019 0.6638 0.056(3) Uiso 1 1 calc R . .
C3 C 0.5810(4) 0.1527(3) 0.5588(2) 0.0370(8) Uani 1 1 d . . .
H3 H 0.6878 0.1739 0.5597 0.056(3) Uiso 1 1 calc R . .
C4 C 0.5046(4) 0.0780(4) 0.6220(3) 0.0436(9) Uani 1 1 d . . .
H4 H 0.5584 0.0476 0.6665 0.056(3) Uiso 1 1 calc R . .
C5 C 0.4989(4) 0.1977(3) 0.4920(2) 0.0300(7) Uani 1 1 d . . .
C6 C 0.5455(4) 0.3783(3) 0.3947(2) 0.0300(7) Uani 1 1 d . . .
C7 C 0.6689(4) 0.4812(3) 0.3720(2) 0.0373(8) Uani 1 1 d . . .
H7 H 0.7689 0.4799 0.3776 0.056(3) Uiso 1 1 calc R . .
C8 C 0.6431(4) 0.5844(3) 0.3413(3) 0.0420(9) Uani 1 1 d . . .
H8 H 0.7250 0.6536 0.3262 0.056(3) Uiso 1 1 calc R . .
C9 C 0.4929(4) 0.5840(3) 0.3332(2) 0.0406(9) Uani 1 1 d . . .
H9 H 0.4725 0.6534 0.3137 0.056(3) Uiso 1 1 calc R . .
C10 C 0.3753(4) 0.4791(3) 0.3544(2) 0.0367(8) Uani 1 1 d . . .
H10 H 0.2748 0.4793 0.3488 0.056(3) Uiso 1 1 calc R . .
C11 C 0.1896(4) 0.0211(3) 0.2424(2) 0.0345(8) Uani 1 1 d . . .
C12 C 0.0569(4) -0.0437(3) 0.3016(2) 0.0366(8) Uani 1 1 d . . .
C13 C -0.0450(4) 0.2738(3) 0.3353(2) 0.0361(8) Uani 1 1 d . . .
C14 C -0.0106(4) 0.2928(3) 0.4432(2) 0.0353(8) Uani 1 1 d . . .
N4 N 0.7092(3) 0.3018(3) 0.1014(2) 0.0430(7) Uani 1 1 d . . .
H4N H 0.760(6) 0.221(6) 0.097(4) 0.097(17) Uiso 1 1 d . . .
N5 N 0.7371(4) 0.0787(3) 0.0960(2) 0.0476(8) Uani 1 1 d . . .
N6 N 0.5114(4) 0.1125(3) 0.1221(2) 0.0419(8) Uani 1 1 d . . .
H6N H 0.429(5) 0.082(4) 0.135(3) 0.046(13) Uiso 1 1 d . . .
C15 C 0.7670(5) 0.4287(4) 0.0946(3) 0.0568(11) Uani 1 1 d . . .
H15 H 0.8708 0.4691 0.0860 0.056(3) Uiso 1 1 calc R . .
C16 C 0.6753(5) 0.4965(4) 0.1002(3) 0.0569(11) Uani 1 1 d . . .
H16 H 0.7146 0.5832 0.0953 0.056(3) Uiso 1 1 calc R . .
C17 C 0.5197(5) 0.4338(4) 0.1137(3) 0.0504(10) Uani 1 1 d . . .
H17 H 0.4546 0.4791 0.1174 0.056(3) Uiso 1 1 calc R . .
C18 C 0.4629(4) 0.3064(4) 0.1215(2) 0.0427(9) Uani 1 1 d . . .
H18 H 0.3597 0.2649 0.1308 0.056(3) Uiso 1 1 calc R . .
C19 C 0.5615(4) 0.2392(3) 0.1155(2) 0.0353(8) Uani 1 1 d . . .
C20 C 0.5919(4) 0.0297(3) 0.1142(2) 0.0371(8) Uani 1 1 d . . .
C21 C 0.5160(5) -0.0979(3) 0.1254(3) 0.0442(9) Uani 1 1 d . . .
H21 H 0.4129 -0.1292 0.1371 0.056(3) Uiso 1 1 calc R . .
C22 C 0.5986(5) -0.1768(4) 0.1186(3) 0.0546(11) Uani 1 1 d . . .
H22 H 0.5529 -0.2623 0.1268 0.056(3) Uiso 1 1 calc R . .
C23 C 0.7502(5) -0.1262(4) 0.0992(3) 0.0625(12) Uani 1 1 d . . .
H23 H 0.8083 -0.1771 0.0935 0.056(3) Uiso 1 1 calc R . .
C24 C 0.8134(5) -0.0001(4) 0.0886(3) 0.0590(11) Uani 1 1 d . . .
H24 H 0.9157 0.0330 0.0754 0.056(3) Uiso 1 1 calc R . .
O9 O 0.2165(4) 0.5934(3) 0.1576(2) 0.0782(10) Uani 1 1 d . . .
O10 O 0.0508(4) -0.2792(3) 0.0673(2) 0.0745(9) Uani 1 1 d . . .
O11 O 0.1035(4) 0.3309(4) 0.1123(2) 0.0785(10) Uani 1 1 d . . .
O12 O 0.0615(4) -0.3695(4) 0.3087(2) 0.0838(10) Uani 1 1 d . . .
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
Cr1 O4 1.962(2) . ?
Cr1 O2 1.971(2) . ?
Cr1 O1 1.968(2) . ?
Cr1 O3 1.982(2) . ?
Cr1 N1 2.048(3) . ?
Cr1 N2 2.067(3) . ?
N1 C5 1.341(4) . ?
N1 C1 1.365(4) . ?
N2 C6 1.355(4) . ?
N2 C10 1.360(4) . ?
N3 C5 1.385(4) . ?
N3 C6 1.390(4) . ?
O1 C11 1.280(4) . ?
O2 C12 1.296(4) . ?
O3 C13 1.314(4) . ?
O4 C14 1.283(4) . ?
O5 C11 1.226(4) . ?
O6 C12 1.215(4) . ?
O7 C13 1.207(4) . ?
O8 C14 1.234(4) . ?
C1 C2 1.358(5) . ?
C1 H1 0.9300 . ?
C2 C4 1.395(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.354(5) . ?
C3 C5 1.399(5) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C6 C7 1.392(5) . ?
C7 C8 1.371(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.387(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.553(5) . ?
C13 C14 1.527(5) . ?
N4 C19 1.340(5) . ?
N4 C15 1.359(5) . ?
N4 H4N 1.18(6) . ?
N5 C20 1.320(5) . ?
N5 C24 1.336(5) . ?
N6 C19 1.357(5) . ?
N6 C20 1.407(5) . ?
N6 H6N 0.76(4) . ?
C15 C16 1.346(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.397(5) . ?
C18 H18 0.9300 . ?
C20 C21 1.392(5) . ?
C21 C22 1.382(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
