#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/11/7051180.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_7051180
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         'Sr[Cr(dpa)(ox)2]2 . 8H2O '
_chemical_formula_sum            'C28 H34 Cr2 N6 O24 Sr'
_chemical_formula_weight         1030.23
_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                99.95(3)
_cell_angle_beta                 99.57(3)
_cell_angle_gamma                104.87(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4572(19)
_cell_length_b                   12.095(2)
_cell_length_c                   17.850(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1895.5(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.805
_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               7051180
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
Sr1 Sr 0.08286(14) 0.47840(11) 0.26773(11) 0.0940(6) Uani 1 1 d . . .
Cr1 Cr -0.2851(2) 0.76689(16) 0.39497(10) 0.0543(5) Uani 1 1 d . . .
Cr2 Cr 0.44521(19) 0.19148(16) 0.13288(10) 0.0536(5) Uani 1 1 d . . .
O2 O -0.2623(9) 0.6949(8) 0.2906(5) 0.066(2) Uani 1 1 d . . .
O10 O 0.2671(8) 0.1674(6) 0.1786(4) 0.0546(17) Uani 1 1 d . . .
O6 O -0.4758(8) 0.7882(6) 0.3478(4) 0.0544(17) Uani 1 1 d . . .
O13 O 0.5799(9) 0.2597(7) 0.2367(5) 0.063(2) Uani 1 1 d . . .
O1 O -0.1020(9) 0.7231(8) 0.4300(5) 0.071(2) Uani 1 1 d . . .
O14 O 0.6343(9) 0.2387(8) 0.0975(5) 0.067(2) Uani 1 1 d . . .
O12 O 0.1272(9) 0.2685(8) 0.2300(5) 0.069(2) Uani 1 1 d . . .
O16 O 0.8714(9) 0.3460(8) 0.1448(6) 0.075(2) Uani 1 1 d . . .
O9 O 0.4148(9) 0.3468(7) 0.1331(5) 0.064(2) Uani 1 1 d . . .
C19 C 0.2161(12) 0.0210(11) -0.0007(6) 0.059(3) Uani 1 1 d . . .
O8 O -0.7133(9) 0.6851(7) 0.2957(5) 0.068(2) Uani 1 1 d . . .
O7 O -0.6524(11) 0.5011(8) 0.3544(6) 0.076(2) Uani 1 1 d . . .
N1 N -0.1650(10) 0.9323(8) 0.3897(5) 0.056(2) Uani 1 1 d . . .
N2 N -0.2996(11) 0.8423(9) 0.5039(5) 0.058(2) Uani 1 1 d . . .
N4 N 0.3176(11) 0.1273(9) 0.0221(5) 0.063(2) Uani 1 1 d . . .
O15 O 0.8164(9) 0.3606(8) 0.2923(5) 0.073(2) Uani 1 1 d . . .
O11 O 0.2725(11) 0.4567(8) 0.1755(5) 0.076(2) Uani 1 1 d . . .
C14 C -0.5877(12) 0.6964(10) 0.3313(6) 0.052(2) Uani 1 1 d . . .
C3 C 0.9458(17) 0.1413(12) 0.3463(8) 0.077(4) Uani 1 1 d . . .
C28 C 0.7455(14) 0.2976(10) 0.1519(8) 0.063(3) Uani 1 1 d . . .
C5 C -0.1991(13) 1.0280(10) 0.4189(7) 0.057(3) Uani 1 1 d . . .
O5 O -0.4159(9) 0.6131(7) 0.3983(5) 0.0607(19) Uani 1 1 d . . .
N6 N 0.2244(11) -0.0640(9) 0.0418(6) 0.066(3) Uani 1 1 d . . .
O3 O 0.0428(10) 0.6222(9) 0.3834(7) 0.084(3) Uani 1 1 d . . .
N5 N 0.4542(11) 0.0232(9) 0.1333(5) 0.059(2) Uani 1 1 d . . .
O4 O -0.1308(13) 0.5892(9) 0.2379(6) 0.087(3) Uani 1 1 d . . .
C6 C -0.3158(12) 0.9478(11) 0.5210(7) 0.057(3) Uani 1 1 d . . .
N3 N -0.2884(11) 1.0259(9) 0.4741(6) 0.063(2) Uani 1 1 d . . .
C25 C 0.3099(14) 0.3637(11) 0.1664(7) 0.060(3) Uani 1 1 d . . .
C13 C -0.5520(14) 0.5937(11) 0.3631(7) 0.061(3) Uani 1 1 d . . .
C11 C -0.0623(13) 0.6624(11) 0.3762(8) 0.062(3) Uani 1 1 d . . .
C12 C -0.1582(14) 0.6453(11) 0.2936(7) 0.063(3) Uani 1 1 d . . .
C10 C -0.3259(13) 0.7697(12) 0.5546(7) 0.066(3) Uani 1 1 d . . .
C15 C 0.3110(15) 0.2044(12) -0.0251(7) 0.067(3) Uani 1 1 d . . .
C24 C 0.5704(14) 0.0086(12) 0.1837(7) 0.064(3) Uani 1 1 d . . .
C26 C 0.2241(12) 0.2582(10) 0.1954(6) 0.054(3) Uani 1 1 d . . .
C22 C 0.4544(18) -0.1995(13) 0.1581(9) 0.078(4) Uani 1 1 d . . .
C20 C 0.3421(14) -0.0721(11) 0.0943(6) 0.061(3) Uani 1 1 d . . .
C21 C 0.3417(17) -0.1833(13) 0.1071(9) 0.079(4) Uani 1 1 d . . .
C2 C 0.9950(15) 0.0445(12) 0.3204(7) 0.069(3) Uani 1 1 d . . .
C4 C 0.8484(16) 0.1345(12) 0.3955(8) 0.072(3) Uani 1 1 d . . .
C7 C -0.3593(14) 0.9895(12) 0.5910(7) 0.069(3) Uani 1 1 d . . .
C8 C -0.3856(16) 0.9135(15) 0.6397(7) 0.077(4) Uani 1 1 d . . .
C1 C -0.0632(13) 0.9413(12) 0.3428(8) 0.070(3) Uani 1 1 d . . .
C27 C 0.7145(14) 0.3094(11) 0.2352(7) 0.063(3) Uani 1 1 d . . .
C9 C -0.3686(16) 0.8038(13) 0.6221(7) 0.072(3) Uani 1 1 d . . .
C23 C 0.5717(17) -0.0990(14) 0.1964(8) 0.077(4) Uani 1 1 d . . .
C18 C 0.1039(16) -0.0118(13) -0.0682(8) 0.076(4) Uani 1 1 d . . .
C16 C 0.2036(19) 0.1802(14) -0.0911(8) 0.082(4) Uani 1 1 d . . .
C17 C 0.0954(17) 0.0698(14) -0.1123(8) 0.080(4) Uani 1 1 d . . .
O17 O 0.3223(10) 0.7450(8) 0.4804(5) 0.070(2) Uani 1 1 d . . .
O18 O 1.0032(13) 0.2766(9) 0.0270(6) 0.098(3) Uani 1 1 d . . .
O19 O -0.2918(14) 0.4273(9) 0.4324(6) 0.093(3) Uani 1 1 d . . .
O20 O 0.6215(15) 0.5428(11) 0.1021(7) 0.113(4) Uani 1 1 d . . .
O21 O -0.8853(19) 0.8196(14) 0.2280(9) 0.134(5) Uani 1 1 d . . .
O22 O 0.0897(18) 0.4116(13) 0.4195(9) 0.136(5) Uani 1 1 d . . .
O23 O 0.215(2) 0.4911(15) 0.0093(12) 0.157(6) Uani 1 1 d . . .
O24 O 0.061(2) 0.5730(16) 0.1252(11) 0.163(6) 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
Sr1 O3 2.606(10) . ?
Sr1 O7 2.636(10) 1_655 ?
Sr1 O8 2.643(9) 1_655 ?
Sr1 O16 2.657(9) 1_455 ?
Sr1 O11 2.659(10) . ?
Sr1 O12 2.669(9) . ?
Sr1 O15 2.704(9) 1_455 ?
Sr1 O4 2.728(10) . ?
Sr1 O22 2.954(16) . ?
Sr1 O24 2.963(18) . ?
Sr1 C14 3.394(11) 1_655 ?
Sr1 C13 3.394(13) 1_655 ?
Cr1 O6 1.958(7) . ?
Cr1 O5 1.969(8) . ?
Cr1 O1 1.973(8) . ?
Cr1 O2 1.987(8) . ?
Cr1 N2 2.042(9) . ?
Cr1 N1 2.058(10) . ?
Cr2 O10 1.968(7) . ?
Cr2 O13 1.971(8) . ?
Cr2 O9 1.971(9) . ?
Cr2 O14 1.974(8) . ?
Cr2 N4 2.041(9) . ?
Cr2 N5 2.060(10) . ?
O2 C12 1.276(15) . ?
O10 C26 1.271(13) . ?
O6 C14 1.273(13) . ?
O13 C27 1.269(14) . ?
O1 C11 1.273(15) . ?
O14 C28 1.262(15) . ?
O12 C26 1.208(13) . ?
O16 C28 1.222(14) . ?
O16 Sr1 2.657(9) 1_655 ?
O9 C25 1.280(15) . ?
C19 N4 1.340(15) . ?
C19 N6 1.389(16) . ?
C19 C18 1.389(17) . ?
O8 C14 1.212(13) . ?
O8 Sr1 2.643(9) 1_455 ?
O7 C13 1.235(15) . ?
O7 Sr1 2.636(10) 1_455 ?
N1 C5 1.325(14) . ?
N1 C1 1.373(15) . ?
N2 C6 1.314(15) . ?
N2 C10 1.374(15) . ?
N4 C15 1.366(16) . ?
O15 C27 1.225(14) . ?
O15 Sr1 2.704(9) 1_655 ?
O11 C25 1.255(14) . ?
C14 C13 1.540(16) . ?
C14 Sr1 3.394(11) 1_455 ?
C3 C4 1.371(19) . ?
C3 C2 1.40(2) . ?
C28 C27 1.553(18) . ?
C5 N3 1.399(15) . ?
C5 C4 1.410(17) 1_465 ?
O5 C13 1.277(14) . ?
N6 C20 1.367(15) . ?
O3 C11 1.211(15) . ?
N5 C20 1.337(15) . ?
N5 C24 1.369(14) . ?
O4 C12 1.207(14) . ?
C6 N3 1.371(15) . ?
C6 C7 1.430(17) . ?
C25 C26 1.547(17) . ?
C13 Sr1 3.394(13) 1_455 ?
C11 C12 1.548(18) . ?
C10 C9 1.364(18) . ?
C15 C16 1.355(19) . ?
C24 C23 1.361(19) . ?
C22 C21 1.36(2) . ?
C22 C23 1.39(2) . ?
C20 C21 1.402(19) . ?
C2 C1 1.383(19) 1_645 ?
C4 C5 1.410(17) 1_645 ?
C7 C8 1.38(2) . ?
C8 C9 1.37(2) . ?
C1 C2 1.383(19) 1_465 ?
C18 C17 1.37(2) . ?
C16 C17 1.40(2) . ?
