#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100136.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_7100136
loop_
_publ_author_name
'de Namor,Angela F. Danil'
'Eduardo E. Castellano'
'Samir Chahine'
'H. Donald Brooke Jenkins'
'Oscar E. Piro'
_publ_section_title
;
A Preliminary Observation of Additive Thermodynamic
Contribution of Pendant Arms to the Complexation of Calixarene
Derivatives with Mercury (II)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b505408g
_journal_year                    2005
_chemical_formula_moiety         HgL(ClO4)2.2MeCN
_chemical_formula_sum            'C56 H76 Cl2 Hg N2 O12 S2'
_chemical_formula_weight         1304.80
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.794(1)
_cell_length_b                   45.754(1)
_cell_length_c                   12.395(1)
_cell_measurement_temperature    100(2)
_cell_volume                     12359.8(12)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.402
_cod_database_code               7100136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg 0.405157(17) 0.037624(8) 0.76749(3) 0.03060(14) Uani 1 d . . .
C11 C 0.5635(5) 0.0789(2) 0.7860(10) 0.038(3) Uani 1 d . . .
C12 C 0.5939(5) 0.0777(2) 0.6872(10) 0.037(3) Uani 1 d . . .
C13 C 0.6574(5) 0.0766(2) 0.6858(10) 0.036(3) Uani 1 d . . .
H13 H 0.6778 0.0751 0.6183 0.043 Uiso 1 calc R . .
C14 C 0.6926(5) 0.0777(2) 0.7798(9) 0.036(2) Uani 1 d . . .
C15 C 0.6604(5) 0.0801(2) 0.8763(10) 0.041(3) Uani 1 d . . .
H15 H 0.6832 0.0815 0.9414 0.049 Uiso 1 calc R . .
C16 C 0.5968(5) 0.0806(2) 0.8833(9) 0.035(2) Uani 1 d . . .
C17 C 0.7630(5) 0.0764(2) 0.7714(8) 0.037(2) Uani 1 d . . .
C18 C 0.7815(6) 0.0487(3) 0.7121(12) 0.064(4) Uani 1 d . . .
H18A H 0.7649 0.0492 0.6387 0.096 Uiso 1 calc R . .
H18B H 0.7653 0.0317 0.7504 0.096 Uiso 1 calc R . .
H18C H 0.8264 0.0475 0.7091 0.096 Uiso 1 calc R . .
C19 C 0.7929(5) 0.0752(3) 0.8856(10) 0.055(3) Uani 1 d . . .
H19A H 0.8373 0.0725 0.8782 0.083 Uiso 1 calc R . .
H19B H 0.7755 0.0588 0.9263 0.083 Uiso 1 calc R . .
H19C H 0.7847 0.0935 0.9240 0.083 Uiso 1 calc R . .
C110 C 0.7859(5) 0.1031(3) 0.7152(10) 0.050(3) Uani 1 d . . .
H11A H 0.7713 0.1031 0.6404 0.076 Uiso 1 calc R . .
H11B H 0.8308 0.1032 0.7159 0.076 Uiso 1 calc R . .
H11C H 0.7705 0.1206 0.7523 0.076 Uiso 1 calc R . .
O1 O 0.4997(3) 0.07883(15) 0.7855(6) 0.0407(18) Uani 1 d . . .
C12' C 0.5569(5) 0.0791(2) 0.5828(9) 0.038(3) Uani 1 d . . .
H12A H 0.5814 0.0713 0.5222 0.046 Uiso 1 calc R . .
H12B H 0.5192 0.0672 0.5897 0.046 Uiso 1 calc R . .
C21 C 0.4796(4) 0.1210(2) 0.5617(8) 0.032(2) Uani 1 d . . .
C22 C 0.4652(5) 0.1506(2) 0.5500(7) 0.029(2) Uani 1 d . . .
C23 C 0.5134(5) 0.1699(2) 0.5334(8) 0.038(3) Uani 1 d . . .
H23 H 0.5046 0.1902 0.5266 0.045 Uiso 1 calc R . .
C24 C 0.5743(5) 0.1608(2) 0.5263(9) 0.035(2) Uani 1 d . . .
C25 C 0.5866(5) 0.1314(2) 0.5426(9) 0.035(2) Uani 1 d . . .
H25 H 0.6280 0.1249 0.5410 0.042 Uiso 1 calc R . .
C26 C 0.5401(4) 0.1107(2) 0.5614(8) 0.034(2) Uani 1 d . . .
C27 C 0.6277(5) 0.1828(2) 0.5103(10) 0.045(3) Uani 1 d . . .
C28 C 0.6824(6) 0.1681(3) 0.4564(15) 0.081(5) Uani 1 d . . .
H28A H 0.7132 0.1828 0.4378 0.121 Uiso 1 calc R . .
H28B H 0.6687 0.1581 0.3906 0.121 Uiso 1 calc R . .
H28C H 0.7003 0.1537 0.5060 0.121 Uiso 1 calc R . .
C29 C 0.6445(8) 0.1956(4) 0.6171(13) 0.098(6) Uani 1 d . . .
H29A H 0.6783 0.2095 0.6077 0.147 Uiso 1 calc R . .
H29B H 0.6575 0.1799 0.6660 0.147 Uiso 1 calc R . .
H29C H 0.6089 0.2057 0.6477 0.147 Uiso 1 calc R . .
C210 C 0.6053(7) 0.2074(3) 0.4347(13) 0.073(4) Uani 1 d . . .
H21A H 0.6391 0.2210 0.4208 0.109 Uiso 1 calc R . .
H21B H 0.5712 0.2179 0.4689 0.109 Uiso 1 calc R . .
H21C H 0.5914 0.1989 0.3664 0.109 Uiso 1 calc R . .
O2 O 0.4325(3) 0.10086(13) 0.5833(5) 0.0274(15) Uani 1 d . . .
C211 C 0.4045(5) 0.0894(2) 0.4870(8) 0.033(2) Uani 1 d . . .
H21D H 0.4364 0.0822 0.4367 0.039 Uiso 1 calc R . .
H21E H 0.3804 0.1048 0.4503 0.039 Uiso 1 calc R . .
C212 C 0.3629(5) 0.0644(2) 0.5210(8) 0.032(2) Uani 1 d . . .
H21F H 0.3392 0.0573 0.4580 0.038 Uiso 1 calc R . .
H21G H 0.3335 0.0712 0.5763 0.038 Uiso 1 calc R . .
S2 S 0.40971(11) 0.03461(5) 0.57585(16) 0.0250(5) Uani 1 d . . .
C213 C 0.3614(5) 0.0035(2) 0.5397(8) 0.031(2) Uani 1 d . . .
H21H H 0.3698 -0.0131 0.5888 0.037 Uiso 1 calc R . .
H21I H 0.3176 0.0088 0.5466 0.037 Uiso 1 calc R . .
C214 C 0.3753(5) -0.0052(2) 0.4249(7) 0.036(3) Uani 1 d . . .
H21J H 0.3699 0.0117 0.3774 0.055 Uiso 1 calc R . .
H21K H 0.3474 -0.0209 0.4026 0.055 Uiso 1 calc R . .
H21L H 0.4178 -0.0122 0.4200 0.055 Uiso 1 calc R . .
C23' C 0.4004(5) 0.1620(2) 0.5633(8) 0.034(2) Uani 1 d . . .
H23A H 0.3905 0.1753 0.5028 0.041 Uiso 1 calc R . .
H23B H 0.3713 0.1454 0.5607 0.041 Uiso 1 calc R . .
C31 C 0.3916(4) 0.1620(2) 0.7661(8) 0.030(2) Uani 1 d . . .
C32 C 0.3876(4) 0.1770(2) 0.8656(8) 0.029(2) Uani 1 d . . .
C33 C 0.3836(5) 0.2070(2) 0.8649(8) 0.031(2) Uani 1 d . . .
H33 H 0.3802 0.2168 0.9321 0.037 Uiso 1 calc R . .
C34 C 0.3843(5) 0.2235(2) 0.7709(9) 0.037(2) Uani 1 d . . .
C35 C 0.3885(5) 0.2082(2) 0.6731(9) 0.034(2) Uani 1 d . . .
H35 H 0.3885 0.2189 0.6075 0.041 Uiso 1 calc R . .
C36 C 0.3926(4) 0.1780(2) 0.6683(7) 0.028(2) Uani 1 d . . .
C37 C 0.3860(6) 0.2575(2) 0.7788(11) 0.050(3) Uani 1 d . . .
C38 C 0.3353(7) 0.2684(2) 0.8490(11) 0.064(4) Uani 1 d . . .
H38A H 0.3392 0.2896 0.8579 0.095 Uiso 1 calc R . .
H38B H 0.3377 0.2589 0.9197 0.095 Uiso 1 calc R . .
H38C H 0.2957 0.2639 0.8154 0.095 Uiso 1 calc R . .
C39 C 0.3899(11) 0.2705(3) 0.6725(11) 0.121(9) Uani 1 d . . .
H39A H 0.3527 0.2658 0.6315 0.182 Uiso 1 calc R . .
H39B H 0.4258 0.2628 0.6346 0.182 Uiso 1 calc R . .
H39C H 0.3937 0.2918 0.6794 0.182 Uiso 1 calc R . .
C310 C 0.4464(7) 0.2665(3) 0.8405(12) 0.067(4) Uani 1 d . . .
H31A H 0.4822 0.2595 0.8002 0.101 Uiso 1 calc R . .
H31B H 0.4463 0.2577 0.9126 0.101 Uiso 1 calc R . .
H31C H 0.4482 0.2878 0.8471 0.101 Uiso 1 calc R . .
O3 O 0.3954(3) 0.13222(14) 0.7678(5) 0.0338(16) Uani 1 d . . .
C34' C 0.3908(4) 0.1595(2) 0.9694(8) 0.031(2) Uani 1 d . . .
H34A H 0.3658 0.1415 0.9623 0.037 Uiso 1 calc R . .
H34B H 0.3742 0.1711 1.0300 0.037 Uiso 1 calc R . .
C41 C 0.4783(5) 0.1228(2) 0.9871(8) 0.030(2) Uani 1 d . . .
C42 C 0.5406(5) 0.1158(2) 1.0005(8) 0.033(2) Uani 1 d . . .
C43 C 0.5811(4) 0.1386(2) 1.0171(8) 0.035(2) Uani 1 d . . .
H43 H 0.6236 0.1344 1.0227 0.042 Uiso 1 calc R . .
C44 C 0.5624(5) 0.1673(2) 1.0259(9) 0.037(2) Uani 1 d . . .
C45 C 0.5001(5) 0.1731(2) 1.0112(8) 0.037(2) Uani 1 d . . .
H45 H 0.4864 0.1928 1.0147 0.044 Uiso 1 calc R . .
C46 C 0.4574(4) 0.1514(2) 0.9920(7) 0.028(2) Uani 1 d . . .
C47 C 0.6096(5) 0.1925(3) 1.0434(10) 0.046(3) Uani 1 d . . .
C48 C 0.6623(7) 0.1816(3) 1.1186(14) 0.082(5) Uani 1 d . . .
H48A H 0.6448 0.1742 1.1860 0.124 Uiso 1 calc R . .
H48B H 0.6902 0.1979 1.1344 0.124 Uiso 1 calc R . .
H48C H 0.6850 0.1659 1.0825 0.124 Uiso 1 calc R . .
C49 C 0.6353(8) 0.2005(4) 0.9340(13) 0.088(5) Uani 1 d . . .
H49A H 0.6605 0.1843 0.9069 0.132 Uiso 1 calc R . .
H49B H 0.6606 0.2181 0.9404 0.132 Uiso 1 calc R . .
H49C H 0.6015 0.2041 0.8837 0.132 Uiso 1 calc R . .
C410 C 0.5801(6) 0.2184(3) 1.0999(14) 0.072(5) Uani 1 d . . .
H41C H 0.5502 0.2276 1.0516 0.108 Uiso 1 calc R . .
H41D H 0.6119 0.2327 1.1190 0.108 Uiso 1 calc R . .
H41E H 0.5594 0.2117 1.1655 0.108 Uiso 1 calc R . .
O4 O 0.4370(3) 0.09993(13) 0.9624(5) 0.0296(15) Uani 1 d . . .
C411 C 0.4059(5) 0.0884(2) 1.0552(7) 0.030(2) Uani 1 d . . .
H41F H 0.3805 0.1037 1.0896 0.036 Uiso 1 calc R . .
H41G H 0.4359 0.0811 1.1088 0.036 Uiso 1 calc R . .
C412 C 0.3658(4) 0.0636(2) 1.0158(8) 0.029(2) Uani 1 d . . .
H41H H 0.3372 0.0709 0.9598 0.035 Uiso 1 calc R . .
H41I H 0.3412 0.0558 1.0764 0.035 Uiso 1 calc R . .
S4 S 0.41427(11) 0.03445(5) 0.9591(2) 0.0292(5) Uani 1 d . . .
C413 C 0.3707(5) 0.0017(2) 0.9990(9) 0.038(3) Uani 1 d . . .
H41J H 0.3262 0.0051 0.9879 0.046 Uiso 1 calc R . .
H41K H 0.3832 -0.0152 0.9542 0.046 Uiso 1 calc R . .
C414 C 0.3834(6) -0.0047(2) 1.1182(10) 0.051(3) Uani 1 d . . .
H41L H 0.4268 -0.0096 1.1276 0.077 Uiso 1 calc R . .
H41M H 0.3580 -0.0212 1.1418 0.077 Uiso 1 calc R . .
H41N H 0.3734 0.0126 1.1615 0.077 Uiso 1 calc R . .
C41' C 0.5638(5) 0.0848(2) 0.9891(9) 0.037(3) Uani 1 d . . .
H41A H 0.5922 0.0804 1.0493 0.044 Uiso 1 calc R . .
H41B H 0.5288 0.0711 0.9934 0.044 Uiso 1 calc R . .
Cl1 Cl 0.4788(2) -0.03644(12) 0.7244(4) 0.0299(9) Uani 0.687(12) d PG A 1
O11 O 0.4826(4) -0.0202(2) 0.6251(6) 0.067(4) Uiso 0.687(12) d PG A 1
O12 O 0.4591(4) -0.0174(2) 0.8100(6) 0.066(4) Uiso 0.687(12) d PG A 1
O13 O 0.4353(4) -0.05990(16) 0.7121(8) 0.066(4) Uiso 0.687(12) d PG A 1
O14 O 0.5382(3) -0.0483(2) 0.7502(7) 0.041(2) Uiso 0.687(12) d PG A 1
Cl1' Cl 0.4877(6) -0.0365(3) 0.7373(10) 0.0299(9) Uani 0.313(12) d PG A 2
O11' O 0.4865(10) -0.0052(3) 0.724(2) 0.078(10) Uiso 0.313(12) d PG A 2
O12' O 0.4645(11) -0.0439(5) 0.8426(11) 0.084(11) Uiso 0.313(12) d PG A 2
O13' O 0.4499(9) -0.0499(5) 0.6559(14) 0.060(8) Uiso 0.313(12) d PG A 2
O14' O 0.5498(7) -0.0468(5) 0.7268(18) 0.041(2) Uiso 0.313(12) d PG A 2
Cl2 Cl 0.24946(12) 0.04857(6) 0.7725(2) 0.0430(6) Uani 1 d . . .
O21 O 0.3025(3) 0.06883(17) 0.7723(6) 0.0453(19) Uani 1 d . . .
O22 O 0.2512(4) 0.03072(19) 0.6804(8) 0.065(3) Uani 1 d . . .
O23 O 0.2540(4) 0.03062(19) 0.8679(7) 0.062(2) Uani 1 d . . .
O24 O 0.1940(3) 0.0650(2) 0.7741(7) 0.055(2) Uani 1 d . . .
N5 N 0.2534(6) 0.1188(3) 0.5696(15) 0.093(5) Uani 1 d . . .
C51 C 0.2478(7) 0.1274(3) 0.6630(18) 0.076(5) Uani 1 d . . .
C52 C 0.2422(6) 0.1362(4) 0.7760(14) 0.086(5) Uani 1 d . . .
H52A H 0.1993 0.1345 0.7987 0.129 Uiso 1 calc R . .
H52B H 0.2559 0.1564 0.7841 0.129 Uiso 1 calc R . .
H52C H 0.2678 0.1234 0.8209 0.129 Uiso 1 calc R . .
N6 N 0.4065(5) 0.1534(3) 0.2744(8) 0.057(3) Uani 1 d . . .
C61 C 0.4523(6) 0.1420(2) 0.2743(9) 0.042(3) Uani 1 d . . .
C62 C 0.5124(6) 0.1281(3) 0.2769(9) 0.049(3) Uani 1 d . . .
H62A H 0.5333 0.1331 0.3444 0.074 Uiso 1 calc R . .
H62B H 0.5369 0.1349 0.2156 0.074 Uiso 1 calc R . .
H62C H 0.5074 0.1068 0.2725 0.074 Uiso 1 calc R . .
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
Hg S2 2.381(2) . ?
Hg S4 2.388(2) . ?
Hg O21 2.655(7) . ?
Hg O11' 2.697(19) . ?
C11 O1 1.391(12) . ?
C11 C12 1.394(16) . ?
C11 C16 1.409(15) . ?
C12 C13 1.386(14) . ?
C12 C12' 1.526(15) . ?
C13 C14 1.396(15) . ?
C14 C15 1.392(16) . ?
C14 C17 1.538(14) . ?
C15 C16 1.390(14) . ?
C16 C41' 1.507(15) . ?
C17 C110 1.492(16) . ?
C17 C18 1.519(15) . ?
C17 C19 1.559(15) . ?
C12' C26 1.513(14) . ?
C21 C22 1.398(13) . ?
C21 C26 1.400(13) . ?
C21 O2 1.406(11) . ?
C22 C23 1.388(14) . ?
C22 C23' 1.513(14) . ?
C23 C24 1.392(15) . ?
C24 C25 1.389(14) . ?
C24 C27 1.552(14) . ?
C25 C26 1.406(14) . ?
C27 C29 1.493(18) . ?
C27 C28 1.523(17) . ?
C27 C210 1.543(18) . ?
O2 C211 1.439(11) . ?
C211 C212 1.520(13) . ?
C212 S2 1.832(9) . ?
S2 C213 1.828(10) . ?
C213 C214 1.509(13) . ?
C23' C36 1.503(14) . ?
C31 O3 1.366(11) . ?
C31 C32 1.415(13) . ?
C31 C36 1.416(13) . ?
C32 C33 1.371(13) . ?
C32 C34' 1.519(13) . ?
C33 C34 1.390(14) . ?
C34 C35 1.404(15) . ?
C34 C37 1.559(14) . ?
C35 C36 1.385(13) . ?
C37 C39 1.448(18) . ?
C37 C38 1.494(17) . ?
C37 C310 1.576(18) . ?
C34' C46 1.524(13) . ?
C41 C46 1.386(13) . ?
C41 C42 1.406(14) . ?
C41 O4 1.415(11) . ?
C42 C43 1.382(14) . ?
C42 C41' 1.511(13) . ?
C43 C44 1.379(14) . ?
C44 C45 1.394(15) . ?
C44 C47 1.560(14) . ?
C45 C46 1.380(14) . ?
C47 C49 1.512(18) . ?
C47 C410 1.519(17) . ?
C47 C48 1.561(18) . ?
O4 C411 1.437(11) . ?
C411 C412 1.512(13) . ?
C412 S4 1.841(10) . ?
S4 C413 1.842(10) . ?
C413 C414 1.532(16) . ?
Cl1 O13 1.4401 . ?
Cl1 O12 1.4402 . ?
Cl1 O14 1.4402 . ?
Cl1 O11 1.4403 . ?
Cl1' O14' 1.4402 . ?
Cl1' O11' 1.4402 . ?
Cl1' O13' 1.4403 . ?
Cl1' O12' 1.4404 . ?
Cl2 O22 1.403(8) . ?
Cl2 O24 1.424(8) . ?
Cl2 O23 1.443(9) . ?
Cl2 O21 1.482(8) . ?
N5 C51 1.23(2) . ?
C51 C52 1.46(2) . ?
N6 C61 1.125(15) . ?
C61 C62 1.457(17) . ?
