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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/2/01/04/2010488.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_2010488
loop_
_publ_author_name
'Burzlaff, Hans'
'Lange, Joachim'
'Spengler, Roland'
'Karayannis, M.I.'
'Veltsistas, P.G.'
_publ_section_title
;
 Bis(hexadecylpyridinium) Bis(3,6-dichloro-4,5-
dihydroxy-3,5-cyclohexadiene-1,2-dionato-κ²O⁴,O⁵)]beryllium
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              190
_journal_page_last               193
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     ' 2C21 H38 N [Be(C6 Cl2 O4)2]'
_chemical_formula_sum            'C54 H76 Be Cl4 N2 O8'
_chemical_formula_weight         1032.03
_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                85.981(3)
_cell_angle_beta                 80.177(3)
_cell_angle_gamma                78.517(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3254(3)
_cell_length_b                   11.2915(2)
_cell_length_c                   25.0237(5)
_cell_measurement_temperature    293
_cell_volume                     2815.2(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.217
_refine_ls_R_factor_obs          0.068
_refine_ls_wR_factor_obs         0.032
_cod_original_formula_sum        'C54 H76 Be1 Cl4 N2 O8'
_cod_database_code               2010488
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
Cl(1) .00360(10) .39560(10) .24004(5) .0834(6) Uani
Cl(2) .33060(10) .26130(10) .00644(5) .0800(6) Uani
Cl(3) .31150(10) .94273(9) .07040(5) .0851(6) Uani
Cl(4) .72180(10) .60490(10) .20389(5) .0773(6) Uani
O(1) .3690(2) .4393(2) .08620(10) .0570(10) Uani
O(2) .2339(2) .4985(2) .17460(10) .0580(10) Uani
O(3) -.0273(3) .2057(2) .16770(10) .084(2) Uani
O(4) .0815(3) .1788(2) .06310(10) .081(2) Uani
O(5) .4895(2) .5450(2) .15700(10) .0560(10) Uani
O(6) .3237(2) .6782(2) .10890(10) .0590(10) Uani
O(7) .5513(3) .9994(2) .10600(10) .093(2) Uani
O(8) .7080(3) .8667(2) .17130(10) .0750(10) Uani
N(1) .3050(3) .7347(3) .88560(10) .051(2) Uani
N(2) -.0145(3) .1408(4) .8452(2) .059(2) Uani
C(1) .2729(4) .3792(3) .0994(2) .049(2) Uani
C(2) .1921(4) .4146(3) .1537(2) .050(2) Uani
C(3) .0896(4) .3592(4) .1763(2) .056(2) Uani
C(4) .0562(4) .2668(4) .1490(2) .060(2) Uani
C(5) .1276(4) .2428(3) .0893(2) .058(2) Uani
C(6) .2407(4) .2970(3) .0696(2) .055(2) Uani
C(7) .5145(4) .6532(4) .1492(2) .048(2) Uani
C(8) .4143(4) .7338(4) .1195(2) .050(2) Uani
C(9) .4241(4) .8502(3) .1058(2) .055(2) Uani
C(10) .5307(4) .8987(4) .1194(2) .058(2) Uani
C(11) .6261(4) .8193(4) .1551(2) .056(2) Uani
C(12) .6134(4) .6959(4) .1661(2) .055(2) Uani
C(13) .3281(5) .7658(4) .9330(2) .071(2) Uani
C(14) .3033(5) .6955(5) .9789(2) .084(3) Uani
C(15) .2578(5) .5918(5) .9756(2) .088(3) Uani
C(16) .2363(5) .5604(4) .9271(2) .077(3) Uani
C(17) .2606(4) .6329(4) .8815(2) .063(2) Uani
C(18) .3372(4) .8104(4) .8356(2) .056(2) Uani
C(19) .4841(4) .7750(4) .8115(2) .063(2) Uani
C(20) .5178(4) .8648(4) .7651(2) .064(2) Uani
C(21) .6641(5) .8372(4) .7403(2) .076(2) Uani
C(22) .7025(5) .9331(4) .6982(2) .073(2) Uani
C(23) .8443(5) .9039(4) .6688(2) .073(2) Uani
C(24) .8825(5) 1.0045(4) .6298(2) .075(2) Uani
C(25) 1.0229(5) .9777(4) .5982(2) .073(2) Uani
C(26) 1.0599(5) 1.0809(4) .5610(2) .075(2) Uani
C(27) 1.1997(5) 1.0556(4) .5289(2) .072(2) Uani
C(28) 1.2339(5) 1.1609(4) .4919(2) .071(2) Uani
C(29) 1.3749(5) 1.1369(4) .4599(2) .072(2) Uani
C(30) 1.4068(5) 1.2416(4) .4228(2) .076(2) Uani
C(31) 1.5469(5) 1.2203(4) .3906(2) .079(3) Uani
C(32) 1.5747(6) 1.3257(5) .3533(2) .099(3) Uani
C(33) 1.7127(7) 1.3084(6) .3202(3) .128(4) Uani
C(34) -.0248(4) .2590(5) .8494(3) .073(3) Uani
C(35) .0057(6) .2992(6) .8937(3) .095(3) Uani
C(36) .0466(6) .2244(8) .9343(3) .098(4) Uani
C(37) .0557(5) .1021(7) .9314(3) .096(3) Uani
C(38) .0235(5) .0597(4) .8842(3) .074(2) Uani
C(39) -.0467(6) .0955(5) .7944(3) .091(3) Uani
C(40) .0803(7) .0589(5) .7539(2) .094(3) Uani
C(41) .1334(5) .1636(5) .7228(2) .080(3) Uani
C(42) .2660(6) .1290(5) .6860(2) .090(3) Uani
C(43) .3146(6) .2315(5) .6524(2) .092(3) Uani
C(44) .4485(7) .2028(6) .6169(2) .098(3) Uani
C(45) .4947(6) .3034(5) .5815(3) .097(3) Uani
C(46) .6292(7) .2794(6) .5485(2) .101(3) Uani
C(47) .6720(6) .3812(5) .5138(3) .100(3) Uani
C(48) .8088(7) .3588(5) .4819(3) .106(4) Uani
C(49) .8525(7) .4597(6) .4470(3) .106(4) Uani
C(50) .9899(7) .4395(6) .4156(3) .106(4) Uani
C(51) 1.0291(7) .5414(5) .3803(3) .107(4) Uani
C(52) 1.1679(7) .5232(6) .3509(3) .103(3) Uani
C(53) 1.2053(8) .6215(7) .3142(4) .154(6) Uani
C(54) 1.3380(10) .6216(7) .2893(4) .147(6) Uani
Be(1) .3566(6) .5384(5) .1325(2) .058(3) Uani
H(1) .366(3) .840(2) .9330(10) .0898(2) Uiso
H(2) .318(3) .717(2) 1.0150(10) .0898(2) Uiso
H(3) .239(3) .540(2) 1.0090(10) .0898(2) Uiso
H(4) .204(3) .489(2) .9210(10) .0898(2) Uiso
H(5) .248(3) .616(2) .8450(10) .0898(2) Uiso
H(6) .314(2) .901(2) .8470(10) .0898(2) Uiso
H(7) .276(3) .801(2) .8090(10) .0898(2) Uiso
H(8) .538(2) .783(2) .8430(10) .0898(2) Uiso
H(9) .507(3) .692(2) .7980(10) .0898(2) Uiso
H(10) .492(3) .945(2) .7790(10) .0898(2) Uiso
H(11) .457(3) .857(2) .7370(10) .0898(2) Uiso
H(12) .719(3) .832(3) .7710(10) .0898(2) Uiso
H(13) .682(3) .756(2) .7250(10) .0898(2) Uiso
H(14) .689(3) 1.018(2) .7170(10) .0898(2) Uiso
H(15) .640(3) .947(3) .6750(10) .0898(2) Uiso
H(16) .904(3) .880(3) .6940(10) .0898(2) Uiso
H(17) .861(3) .827(2) .6490(10) .0898(2) Uiso
H(18) .870(3) 1.080(2) .6480(10) .0898(2) Uiso
H(19) .812(3) 1.026(2) .6040(10) .0898(2) Uiso
H(20) 1.084(3) .956(3) .6250(10) .0898(2) Uiso
H(21) 1.031(3) .903(2) .5760(10) .0898(2) Uiso
H(22) 1.050(3) 1.149(2) .5810(10) .0898(2) Uiso
H(23) .989(2) 1.108(3) .5360(10) .0898(2) Uiso
H(24) 1.269(2) 1.023(2) .5560(10) .0898(2) Uiso
H(25) 1.200(3) .986(2) .5050(10) .0898(2) Uiso
H(26) 1.223(3) 1.232(2) .5160(10) .0898(2) Uiso
H(27) 1.166(3) 1.198(3) .4690(10) .0898(2) Uiso
H(28) 1.441(3) 1.108(3) .4850(10) .0898(2) Uiso
H(29) 1.372(3) 1.070(3) .4380(10) .0898(2) Uiso
H(30) 1.390(3) 1.317(2) .4440(10) .0898(2) Uiso
H(31) 1.340(3) 1.271(3) .4000(10) .0898(2) Uiso
H(32) 1.628(3) 1.194(2) .4150(10) .0898(2) Uiso
H(33) 1.565(3) 1.142(2) .3690(10) .0898(2) Uiso
H(34) 1.567(3) 1.401(2) .3780(10) .0898(2) Uiso
H(35) 1.507(3) 1.348(3) .3240(10) .0898(2) Uiso
H(36) 1.775(3) 1.279(3) .3450(10) .0898(2) Uiso
H(37) 1.747(3) 1.218(3) .3060(10) .0898(2) Uiso
H(38) 1.715(3) 1.380(3) .2980(10) .0898(2) Uiso
H(39) -.066(3) .318(2) .8140(10) .0898(2) Uiso
H(40) .002(3) .381(3) .8940(10) .0898(2) Uiso
H(41) .053(3) .261(3) .9670(10) .0898(2) Uiso
H(42) .084(3) .032(2) .9460(10) .0898(2) Uiso
H(43) .027(3) -.019(2) .8780(10) .0898(2) Uiso
H(44) -.117(3) .178(2) .7860(10) .0898(2) Uiso
H(45) -.075(3) .026(3) .8060(10) .0898(2) Uiso
H(46) .078(3) .007(2) .7290(10) .0898(2) Uiso
H(47) .149(3) .014(3) .7700(10) .0898(2) Uiso
H(48) .064(3) .197(2) .6980(10) .0898(2) Uiso
H(49) .135(3) .226(2) .7490(10) .0898(2) Uiso
H(50) .264(3) .068(3) .6640(10) .0898(2) Uiso
H(51) .338(3) .102(2) .7130(10) .0898(2) Uiso
H(52) .246(3) .262(3) .6260(10) .0898(2) Uiso
H(53) .294(3) .308(2) .6750(10) .0898(2) Uiso
H(54) .452(3) .129(2) .5970(10) .0898(2) Uiso
H(55) .509(3) .186(3) .6420(10) .0898(2) Uiso
H(56) .415(3) .336(3) .5620(10) .0898(2) Uiso
H(57) .472(3) .378(2) .6030(10) .0898(2) Uiso
H(58) .639(3) .207(2) .5270(10) .0898(2) Uiso
H(59) .691(3) .270(3) .5780(10) .0898(2) Uiso
H(60) .602(3) .401(3) .4850(10) .0898(2) Uiso
H(61) .664(3) .449(2) .5390(10) .0898(2) Uiso
H(62) .825(3) .280(2) .4650(10) .0898(2) Uiso
H(63) .870(3) .340(3) .5130(10) .0898(2) Uiso
H(64) .793(3) .469(3) .4210(10) .0898(2) Uiso
H(65) .839(3) .535(2) .4690(10) .0898(2) Uiso
H(66) .997(3) .372(3) .3960(10) .0898(2) Uiso
H(67) 1.052(3) .424(3) .4450(10) .0898(2) Uiso
H(68) .969(3) .538(3) .3460(10) .0898(2) Uiso
H(69) 1.015(3) .615(3) .4040(10) .0898(2) Uiso
H(70) 1.190(3) .439(2) .3270(10) .0898(2) Uiso
H(71) 1.235(3) .507(3) .3820(10) .0898(2) Uiso
H(72) 1.136(4) .668(4) .317(2) .0898(2) Uiso
H(73) 1.194(4) .696(3) .3380(10) .0898(2) Uiso
H(74) 1.369(3) .534(3) .2700(10) .0898(2) Uiso
H(75) 1.393(3) .577(3) .3090(10) .0898(2) Uiso
H(76) 1.344(4) .682(3) .2650(10) .0898(2) Uiso
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
O(1) C(1) . . 1.295(5) yes
O(2) C(2) . . 1.291(5) yes
O(5) C(7) . . 1.294(5) yes
O(6) C(8) . . 1.296(5) yes
N(1) C(13) . . 1.334(7) yes
N(1) C(17) . . 1.336(6) yes
N(1) C(18) . . 1.491(5) yes
N(2) C(34) . . 1.328(7) yes
N(2) C(38) . . 1.343(7) yes
N(2) C(39) . . 1.513(8) yes
C(1) C(6) . . 1.354(6) yes
C(1) C(2) . . 1.504(5) yes
C(2) C(3) . . 1.357(6) yes
C(3) C(4) . . 1.414(7) yes
C(3) Cl(1) . . 1.721(4) yes
C(4) O(3) . . 1.222(5) yes
C(4) C(5) . . 1.565(6) yes
C(5) O(4) . . 1.220(6) yes
C(5) C(6) . . 1.424(6) yes
C(6) Cl(2) . . 1.721(4) yes
C(7) C(12) . . 1.352(6) yes
C(7) C(8) . . 1.498(5) yes
C(8) C(9) . . 1.354(6) yes
C(9) C(10) . . 1.422(7) yes
C(9) Cl(3) . . 1.722(4) yes
C(10) O(7) . . 1.212(5) yes
C(10) C(11) . . 1.553(6) yes
C(11) O(8) . . 1.222(6) yes
C(11) C(12) . . 1.428(6) yes
C(12) Cl(4) . . 1.723(4) yes
C(13) C(14) . . 1.366(7) yes
C(14) C(15) . . 1.358(9) yes
C(15) C(16) . . 1.354(9) yes
C(16) C(17) . . 1.374(7) yes
C(18) C(19) . . 1.517(6) yes
C(19) C(20) . . 1.529(6) yes
C(20) C(21) . . 1.511(6) yes
C(21) C(22) . . 1.520(7) yes
C(22) C(23) . . 1.507(6) yes
C(23) C(24) . . 1.513(7) yes
C(24) C(25) . . 1.512(6) yes
C(25) C(26) . . 1.510(7) yes
C(26) C(27) . . 1.510(7) yes
C(27) C(28) . . 1.516(7) yes
C(28) C(29) . . 1.519(6) yes
C(29) C(30) . . 1.506(7) yes
C(30) C(31) . . 1.513(7) yes
C(31) C(32) . . 1.503(7) yes
C(32) C(33) . . 1.504(8) yes
C(34) C(35) . . 1.330(10) yes
C(35) C(36) . . 1.340(10) yes
C(36) C(37) . . 1.370(10) yes
C(37) C(38) . . 1.420(10) yes
C(39) C(40) . . 1.519(8) yes
C(40) C(41) . . 1.513(8) yes
C(41) C(42) . . 1.510(7) yes
C(42) C(43) . . 1.500(8) yes
C(43) C(44) . . 1.499(8) yes
C(44) C(45) . . 1.494(8) yes
C(45) C(46) . . 1.475(8) yes
C(46) C(47) . . 1.484(9) yes
C(47) C(48) . . 1.482(9) yes
C(48) C(49) . . 1.480(9) yes
C(49) C(50) . . 1.483(9) yes
C(50) C(51) . . 1.480(9) yes
C(51) C(52) . . 1.477(9) yes
C(52) C(53) . . 1.460(10) yes
C(53) C(54) . . 1.410(10) yes
Be(1) O(5) . . 1.610(7) yes
Be(1) O(2) . . 1.620(6) yes
Be(1) O(6) . . 1.637(6) yes
Be(1) O(1) . . 1.639(7) yes
C(13) H(1) . . .99(3) no
C(14) H(2) . . 1.00(3) no
C(15) H(3) . . .99(3) no
C(16) H(4) . . .97(3) no
C(17) H(5) . . .98(3) no
C(18) H(7) . . 1.02(3) no
C(18) H(6) . . 1.05(2) no
C(19) H(9) . . .99(2) no
C(19) H(8) . . 1.05(3) no
C(20) H(10) . . .97(3) no
C(20) H(11) . . 1.03(3) no
C(21) H(13) . . 1.00(3) no
C(21) H(12) . . 1.01(3) no
C(22) H(15) . . .92(3) no
C(22) H(14) . . 1.08(3) no
C(23) H(16) . . .95(3) no
C(23) H(17) . . 1.00(3) no
C(24) H(18) . . .97(3) no
C(24) H(19) . . 1.03(3) no
C(25) H(20) . . .98(3) no
C(25) H(21) . . 1.03(3) no
C(26) H(22) . . .93(3) no
C(26) H(23) . . 1.02(3) no
C(27) H(25) . . 1.02(3) no
C(27) H(24) . . 1.06(3) no
C(28) H(27) . . 1.00(3) no
C(28) H(26) . . 1.02(3) no
C(29) H(29) . . .97(3) no
C(29) H(28) . . .99(3) no
C(30) H(31) . . .97(3) no
C(30) H(30) . . 1.01(3) no
C(31) H(33) . . 1.04(3) no
C(31) H(32) . . 1.11(3) no
C(32) H(34) . . 1.07(3) no
C(32) H(35) . . 1.07(3) no
C(33) H(38) . . .95(3) no
C(33) H(36) . . .97(3) no
C(33) H(37) . . 1.08(3) no
C(34) H(39) . . 1.16(3) no
C(35) H(40) . . .92(3) no
C(36) H(41) . . .97(3) no
C(37) H(42) . . .87(3) no
C(38) H(43) . . .91(3) no
C(39) H(45) . . .90(3) no
C(39) H(44) . . 1.09(2) no
C(40) H(46) . . .90(3) no
C(40) H(47) . . .92(3) no
C(41) H(49) . . 1.00(3) no
C(41) H(48) . . 1.03(3) no
C(42) H(50) . . .91(3) no
C(42) H(51) . . 1.08(3) no
C(43) H(53) . . 1.03(3) no
C(43) H(52) . . 1.03(3) no
C(44) H(55) . . .95(3) no
C(44) H(54) . . 1.00(3) no
C(45) H(57) . . 1.00(3) no
C(45) H(56) . . 1.03(3) no
C(46) H(58) . . .99(3) no
C(46) H(59) . . 1.05(3) no
C(47) H(61) . . 1.01(3) no
C(47) H(60) . . 1.08(3) no
C(48) H(62) . . .98(3) no
C(48) H(63) . . 1.08(3) no
C(49) H(64) . . .95(4) no
C(49) H(65) . . 1.03(3) no
C(50) H(66) . . .92(3) no
C(50) H(67) . . 1.04(4) no
C(51) H(69) . . 1.03(3) no
C(51) H(68) . . 1.14(3) no
C(52) H(71) . . 1.10(3) no
C(52) H(70) . . 1.12(3) no
C(53) H(72) . . .80(4) no
C(53) H(73) . . 1.04(4) no
C(54) H(75) . . .88(3) no
C(54) H(76) . . .89(4) no
C(54) H(74) . . 1.09(3) no
_cod_duplicate_entry 2003214
