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#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/74/2007442.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_2007442
loop_
_publ_author_name
'Jarjayes, Olivier'
'Du Moulinet D'Hardemare, Amaury'
'Durif, André'
'Averbuch-Pouchot, Marie-Thérèse'
_publ_section_title
;
A Phenoxo-Bridged Digallium(III) Complex with a Ligand Derived from
2,6-Bis{[N,N'-bis(carboxymethyl)amino]methyl}-4-methylphenol
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              931
_journal_page_last               933
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Ga2 (O1 H1) (C17 H17 N2 O9) (H2 O1)3], 5.5H2 O1'
_chemical_formula_moiety         'C17 H24 Ga2 N2 O13,5.5(H2 O)'
_chemical_formula_sum            'C17 H35 Ga2 N2 O18.5'
_chemical_formula_weight         702.902
_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                100.05(2)
_cell_angle_beta                 107.65(3)
_cell_angle_gamma                90.24(2)
_cell_formula_units_Z            2
_cell_length_a                   10.108(2)
_cell_length_b                   10.925(2)
_cell_length_c                   13.061(6)
_cell_measurement_temperature    293
_cell_volume                     1350.8(7)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.728
_refine_ls_R_factor_obs          .035
_refine_ls_wR_factor_obs         .053
_cod_original_formula_sum        'C17 H35 Ga2 N2 O18.5 '
_cod_database_code               2007442
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
Ga1 .16297(2) .15597(2) .23047(2) .02346(5) Uani d ? . 1.000
Ga2 .17540(2) -.18907(2) .19761(2) .02302(5) Uani d ? . 1.000
O1 .18130(10) .32640(10) .18870(10) .0310(3) Uani d ? . 1.000
O2 .3424(2) .4700(2) .19700(10) .0400(4) Uani d ? . 1.000
O3 .05110(10) .21720(10) .32350(10) .0301(3) Uani d ? . 1.000
O4 .0533(2) .3487(2) .4731(2) .0594(6) Uani d ? . 1.000
O5 .31170(10) -.24480(10) .31860(10) .0285(3) Uani d ? . 1.000
O6 .3369(2) -.3659(2) .44330(10) .0428(4) Uani d ? . 1.000
O7 -.00310(10) -.16650(10) .08640(10) .0269(3) Uani d ? . 1.000
O8 -.2329(2) -.1993(2) .03950(10) .0392(4) Uani d ? . 1.000
O9 .1622(2) -.36660(10) .11570(10) .0343(4) Uani d ? . 1.000
O10 .2837(2) -.1301(2) .12210(10) .0398(4) Uani d ? . 1.000
O11 -.0140(2) .11700(10) .11110(10) .0343(4) Uani d ? . 1.000
O12 .2724(2) .09460(10) .13750(10) .0328(4) Uani d ? . 1.000
O13 .18070(10) -.00770(10) .28050(10) .0237(3) Uani d ? . 1.000
O14 -.0732(2) .4167(2) .09790(10) .0405(4) Uani d ? . 1.000
O15 -.2326(3) .3654(3) .3640(2) .0852(9) Uani d ? . 1.000
O16 -.7671(2) -.2425(2) -.1510(2) .0645(7) Uani d ? . 1.000
O17 -.5243(2) -.2573(3) .0201(2) .0839(9) Uani d ? . 1.000
O18 .3688(6) .4181(5) .7366(4) .178(2) Uani d ? . 1.000
O19 .4240(10) .4760(10) .9690(10) .200(5) Uani d ? . .500
N1 .3292(2) .24310(10) .36050(10) .0240(3) Uani d ? . 1.000
N2 .0360(2) -.24510(10) .27560(10) .0229(3) Uani d ? . 1.000
C1 .2161(2) -.0009(2) .3919(2) .0226(4) Uani d ? . 1.000
C2 .3322(2) .0724(2) .4618(2) .0239(4) Uani d ? . 1.000
C3 .3661(2) .0741(2) .5739(2) .0268(4) Uani d ? . 1.000
C4 .2904(2) .0024(2) .6173(2) .0273(4) Uani d ? . 1.000
C5 .1747(2) -.0702(2) .5457(2) .0266(4) Uani d ? . 1.000
C6 .1358(2) -.0705(2) .4336(2) .0238(4) Uani d ? . 1.000
C7 .4161(2) .1491(2) .4153(2) .0268(4) Uani d ? . 1.000
C8 .4075(2) .3197(2) .3124(2) .0300(5) Uani d ? . 1.000
C9 .3041(2) .3781(2) .2258(2) .0280(4) Uani d ? . 1.000
C10 .2679(2) .3242(2) .4363(2) .0290(5) Uani d ? . 1.000
C11 .1125(2) .2953(2) .4112(2) .0310(5) Uani d ? . 1.000
C12 .0074(2) -.1394(2) .3551(2) .0251(4) Uani d ? . 1.000
C13 .1073(2) -.3418(2) .3344(2) .0268(4) Uani d ? . 1.000
C14 .2641(2) -.3160(2) .3701(2) .0283(4) Uani d ? . 1.000
C15 -.0951(2) -.2876(2) .1884(2) .0267(4) Uani d ? . 1.000
C16 -.1144(2) -.2116(2) .0984(2) .0262(4) Uani d ? . 1.000
C17 .3334(3) .0022(3) .7384(2) .0419(6) Uani d ? . 1.000
H3 .4416 .1290 .6191 .039(8) Uiso c ? . 1.000
H5 .1252 -.1254 .5722 .038(7) Uiso c ? . 1.000
H14' .0213 .3923 .1215 .042(8) Uiso c ? . 1.000
H14'' -.1258 .3625 .1095 .070(10) Uiso c ? . 1.000
H15' -.2776 .3610 .4215 .070(10) Uiso c ? . 1.000
H15'' -.1369 .3688 .3906 .070(10) Uiso c ? . 1.000
H16' -.6747 -.2509 -.1248 .090(10) Uiso c ? . 1.000
H16'' -.7752 -.2725 -.2246 .080(10) Uiso c ? . 1.000
H17' -.4222 -.2197 .0249 .048(8) Uiso c ? . 1.000
H17'' -.5306 -.3591 .0201 .051(8) Uiso c ? . 1.000
H71 .4994 .1929 .4751 .040(8) Uiso c ? . 1.000
H72 .4424 .0887 .3565 .042(8) Uiso c ? . 1.000
H81 .4630 .2593 .2782 .050(9) Uiso c ? . 1.000
H82 .4688 .3881 .3703 .041(8) Uiso c ? . 1.000
H93 .2143 -.4159 .1315 .041(8) Uiso c ? . 1.000
H94 .1363 -.3857 .0557 .057(9) Uiso c ? . 1.000
H101 .2736 .4126 .4315 .042(8) Uiso c ? . 1.000
H102 .3073 .3228 .5090 .048(8) Uiso c ? . 1.000
H103 .3477 -.1689 .1003 .056(9) Uiso c ? . 1.000
H113 -.0882 .1474 .1272 .060(10) Uiso c ? . 1.000
H114 -.0075 .1409 .0496 .056(9) Uiso c ? . 1.000
H121 -.0553 -.0840 .3097 .041(8) Uiso c ? . 1.000
H122 -.0522 -.1701 .3933 .041(8) Uiso c ? . 1.000
H123 .2822 .0113 .1314 .060(10) Uiso c ? . 1.000
H124 .2453 .1191 .0722 .060(9) Uiso c ? . 1.000
H131 .0921 -.4139 .2925 .043(8) Uiso c ? . 1.000
H132 .0710 -.3418 .3991 .042(8) Uiso c ? . 1.000
H151 -.0821 -.3638 .1619 .041(8) Uiso c ? . 1.000
H152 -.1733 -.2780 .2215 .040(8) Uiso c ? . 1.000
H171 .4031 -.0557 .7549 .080(10) Uiso c ? . 1.000
H172 .2549 -.0223 .7573 .080(10) Uiso c ? . 1.000
H173 .3692 .0827 .7789 .080(10) Uiso c ? . 1.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 O1 . . 2.051(2) yes
Ga1 O3 . . 1.939(2) yes
Ga1 O11 . . 1.972(2) yes
Ga1 O12 . . 1.920(2) yes
Ga1 O13 . . 1.9990(10) yes
Ga1 N1 . . 2.077(2) yes
Ga2 O5 . . 1.9460(10) yes
Ga2 O7 . . 1.9910(10) yes
Ga2 O9 . . 2.029(2) yes
Ga2 O10 . . 1.857(2) yes
Ga2 O13 . . 2.0780(10) yes
Ga2 N2 . . 2.116(2) yes
O1 C9 . . 1.276(3) no
O2 C9 . . 1.232(3) no
O3 C11 . . 1.284(3) no
O4 C11 . . 1.218(3) no
O5 C14 . . 1.291(3) no
O6 C14 . . 1.229(3) no
O7 C16 . . 1.290(3) no
O8 C16 . . 1.234(3) no
O13 C1 . . 1.377(2) no
O19 O19 . 2_667 1.53(2) no
N1 C7 . . 1.491(3) no
N1 C8 . . 1.483(3) no
N1 C10 . . 1.490(3) no
N2 C12 . . 1.503(3) no
N2 C13 . . 1.476(3) no
N2 C15 . . 1.471(2) no
C1 C2 . . 1.393(3) no
C1 C6 . . 1.394(3) no
C2 C3 . . 1.395(3) no
C2 C7 . . 1.507(3) no
C3 C4 . . 1.391(3) no
C4 C5 . . 1.393(3) no
C4 C17 . . 1.508(3) no
C5 C6 . . 1.395(3) no
C6 C12 . . 1.489(3) no
C8 C9 . . 1.524(3) no
C10 C11 . . 1.524(3) no
C13 C14 . . 1.520(3) no
C15 C16 . . 1.520(3) no
C3 H3 . . .94 no
C5 H5 . . .95 no
C7 H71 . . 1.01 no
C7 H72 . . 1.02 no
C8 H81 . . 1.00 no
C8 H82 . . 1.01 no
C10 H101 . . .98 no
C10 H102 . . .91 no
C12 H121 . . 1.01 no
C12 H122 . . .98 no
C13 H131 . . .86 no
C13 H132 . . 1.02 no
C15 H151 . . .87 no
C15 H152 . . 1.01 no
C17 H171 . . .95 no
C17 H172 . . .95 no
C17 H173 . . .95 no
_cod_duplicate_entry 2000100
