#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/38/2003824.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003824
loop_
_publ_author_name
'Thuéry, P.'
'Keller, N.'
'Lance, M.'
'Vigner, J.-D.'
'Nierlich, M.'
_publ_section_title
;
 A Bimetallic Complex Between Uranyl and
 p-tert-Butylcalix[8]arene
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1570
_journal_page_last               1574
_journal_paper_doi               10.1107/S0108270195000710
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C120 H190 N8 O17 U2'
_chemical_formula_sum            'C120 H190 N8 O17 U2'
_chemical_formula_weight         2493
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 119.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.342(9)
_cell_length_b                   12.642(2)
_cell_length_c                   34.230(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     12943(6)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω/θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            6160
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.43
_exptl_absorpt_correction_T_max  1.23
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   'empirical DIFABS'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.92
_refine_ls_hydrogen_treatment    'H atoms not included'
_refine_ls_number_parameters     459
_refine_ls_number_reflns         3942
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          3942
_reflns_number_total             6026
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            na1138.cif
_cod_data_source_block           na1138a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1' was changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003824
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
U .06627(2) .12420(6) .31278(2) 2.69(1)
O(6) .0817(4) -.0156(9) .3261(4) 4.5(4)
O(7) .0480(3) .2596(8) .2969(3) 3.2(3)
O(1) -.0016(3) .1062(9) .3271(3) 3.0(3)
O(2) .0888(3) .1547(8) .3846(3) 2.9(3)
O(3) .1370(3) .1658(9) .3390(3) 3.0(3)
O(4) .0789(3) .1120(9) .2477(3) 3.1(3)
O(5) 0 .059(1) .250 2.6(4)
C(1) .0494(5) .010(2) .4152(5) 4.0(4)
C(2) .1806(5) .223(1) .4323(4) 2.8(4)
C(3) .1691(5) .029(1) .2973(5) 3.1(4)
C(4) .0552(5) .293(1) .1899(5) 3.7(4)
C(11) -.0062(5) .153(1) .3620(4) 2.7(4)
C(12) -.0315(5) .239(1) .3559(5) 3.0(4)
C(13) -.0363(5) .280(2) .3918(5) 3.7(4)
C(14) -.0151(5) .234(2) .4320(5) 4.2(4)
C(15) .0116(5) .147(1) .4399(5) 3.7(4)
C(16) .0176(5) .103(1) .4056(5) 3.6(4)
C(21) .1136(4) .121(1) .4251(4) 2.7(3)
C(22) .0957(5) .046(1) .4440(5) 3.0(4)
C(23) .1214(5) .010(2) .4877(5) 3.8(4)
C(24) .1664(5) .043(2) .5141(5) 4.2(4)
C(25) .1847(5) .114(1) .4957(5) 3.4(4)
C(26) .1595(5) .151(1) .4508(4) 2.9(4)
C(31) .1779(4) .132(1) .3648(4) 2.3(3)
C(32) .2025(5) .158(1) .4108(5) 2.8(4)
C(33) .2460(5) .121(2) .4366(5) 3.5(4)
C(34) .2669(6) .058(2) .4188(5) 4.3(4)
C(35) .2410(5) .029(2) .3730(5) 4.0(4)
C(36) .1969(5) .064(1) .3462(5) 2.9(4)
C(41) .1131(5) .162(1) .2434(5) 3.0(4)
C(42) .1564(5) .118(1) .2670(5) 3.5(4)
C(43) .1898(6) .171(2) .2618(6) 4.6(5)
C(44) .1806(6) .265(2) .2344(6) 5.4(5)
C(45) .1369(6) .301(2) .2120(6) 4.8(5)
C(46) .1019(5) .251(1) .2163(5) 3.0(4)
C(141) -.0207(6) .277(2) .4730(5) 7.0(7)
C(142) .0258(9) .317(3) .5091(8) 13(1)
C(143) -.0374(8) .188(3) .4909(7) 17.9(9)
C(144) -.0499(9) .373(3) .4604(7) 13(1)
C(241) .1939(6) .010(2) .5636(6) 6.4(7)
C(242) .242(1) -.006(4) .577(1) 13(2)
C(243) .192(1) .088(4) .593(1) 18(2)
C(244) .183(1) -.096(3) .5718(9) 20(2)
C(341) .3177(6) .022(2) .4478(6) 7.7(7)
C(342) .321(1) -.093(3) .438(1) 11(1)
C(343) .340(1) .061(4) .420(1) 10(1)
C(344) .326(1) .000(3) .498(1) 11(1)
C(345) .344(2) .095(5) .484(2) 11(2)
C(441) .2194(6) .324(3) .2295(8) 10.7(9)
C(442) .253(1) .362(3) .277(1) 12(1)
C(443) .204(1) .437(4) .210(1) 14(2)
C(444) .235(1) .255(4) .204(1) 17(2)
N(1) .1372(7) -.184(2) .3822(7) 10.5(9)
C(101) .1067(9) -.233(3) .404(1) 18(2)
C(102) .070(1) -.266(3) .383(2) 27(2)
C(103) .1713(8) -.114(2) .4174(7) 7.5(8)
C(104) .2087(9) -.181(3) .4567(8) 10(1)
C(105) .151(1) -.245(3) .352(1) 17(2)
C(106) .180(1) -.239(3) .341(1) 19(1)
N(2) .0801(7) -.184(2) .1649(7) 14.0(8)
C(201) .0800(9) -.078(3) .1302(8) 17(1)
C(202) .1111(8) .011(3) .1501(8) 16(1)
C(203) .1252(8) -.238(2) .1860(8) 12.6(9)
C(204) .122(1) -.327(3) .143(1) 21(1)
C(205) .0403(9) -.283(2) .1407(8) 16(1)
C(206) .064(2) -.400(4) .155(2) 22(1)
O(8) .0617(9) -.122(2) .2232(8) 20(1)
O(9) .500 .309(3) .250 18(1)
O(10) 0 .497(4) .250 22(2)
N(3) .068 .385 .400 15.0
C(301) .050 .463 .408 15.0
C(302) .035 .536 .423 15.0
N(4) .149 .392 .318 15.0
C(401) .157 .485 .295 15.0
C(402) .159 .550 .276 15.0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
O(6) U O(7) . 176.7(5) yes
O(6) U O(2) . 89.5(4) yes
O(6) U O(4) . 90.4(4) yes
O(7) U O(1) . 85.9(4) yes
O(7) U O(3) . 92.7(4) yes
O(7) U O(5) . 91.1(5) yes
O(2) U O(3) . 78.0(3) yes
O(4) U O(5) . 71.3(2) yes
C(16) C(1) C(22) . 109.0(10) yes
C(36) C(3) C(42) . 111.0(10) yes
C(14) C(141) C(142) . 107(2) yes
C(14) C(141) C(144) . 112(2) yes
C(142) C(141) C(144) . 104(3) yes
C(24) C(241) C(242) . 111(2) yes
C(24) C(241) C(244) . 113(2) yes
C(242) C(241) C(244) . 99(3) yes
C(34) C(341) C(342) . 109(2) yes
C(34) C(341) C(344) . 107(2) yes
C(44) C(441) C(442) . 105(2) yes
C(44) C(441) C(444) . 110(3) yes
C(442) C(441) C(444) . 120(3) yes
C(101) N(1) C(103) . 106(2) yes
C(103) N(1) C(105) . 118(3) yes
N(1) C(103) C(104) . 111(2) yes
C(201) N(2) C(203) . 109(2) yes
C(203) N(2) C(205) . 106(2) yes
N(2) C(203) C(204) . 105(2) yes
O(6) U O(1) . 92.6(4) yes
O(6) U O(3) . 90.1(4) yes
O(6) U O(5) . 85.6(5) yes
O(7) U O(2) . 92.8(4) yes
O(7) U O(4) . 88.7(4) yes
O(1) U O(2) . 70.5(3) yes
O(3) U O(4) . 74.7(3) yes
O(5) U O(1) . 66.1(2) yes
C(26) C(2) C(32) . 110.0(10) yes
C(12) C(4) C(46) 4_555 109.0(10) yes
C(14) C(141) C(143) . 109(2) yes
C(142) C(141) C(143) . 111(3) yes
C(143) C(141) C(144) . 113(3) yes
C(24) C(241) C(243) . 112(3) yes
C(242) C(241) C(243) . 108(3) yes
C(243) C(241) C(244) . 114(3) yes
C(34) C(341) C(343) . 104(2) yes
C(34) C(341) C(345) . 112(3) yes
C(44) C(441) C(443) . 110(3) yes
C(442) C(441) C(443) . 95(4) yes
C(443) C(441) C(444) . 115(3) yes
C(101) N(1) C(105) . 125(3) yes
N(1) C(101) C(102) . 125(6) yes
N(1) C(105) C(106) . 138(5) yes
C(201) N(2) C(205) . 119(2) yes
N(2) C(201) C(202) . 120(3) yes
N(2) C(205) C(206) . 111(3) yes
N(3) C(301) C(302) . 170.0 no
N(4) C(401) C(402) . 174.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U O(6) . 1.840(10) yes
U O(1) . 2.619(9) yes
U O(3) . 2.200(10) yes
U O(5) . 2.381(5) yes
O(1) C(11) . 1.41(2) yes
O(3) C(31) . 1.31(2) yes
C(1) C(16) . 1.53(2) yes
C(2) C(26) . 1.49(2) yes
C(3) C(36) . 1.53(2) yes
C(4) C(46) . 1.50(2) yes
C(14) C(141) . 1.60(2) yes
C(141) C(143) . 1.52(4) yes
C(24) C(241) . 1.54(3) yes
C(241) C(243) . 1.44(4) yes
C(34) C(341) . 1.59(2) yes
C(341) C(343) . 1.56(4) yes
C(341) C(345) . 1.46(6) yes
C(441) C(442) . 1.53(4) yes
C(441) C(444) . 1.50(5) yes
N(1) C(101) . 1.67(5) yes
N(1) C(105) . 1.54(5) yes
C(103) C(104) . 1.58(3) yes
N(2) C(201) . 1.79(4) yes
N(2) C(205) . 1.73(3) yes
C(203) C(204) . 1.82(4) yes
U O(7) . 1.810(10) yes
U O(2) . 2.218(9) yes
U O(4) . 2.476(9) yes
O(2) C(21) . 1.29(2) yes
O(4) C(41) . 1.40(2) yes
C(1) C(22) . 1.47(2) yes
C(2) C(32) . 1.52(2) yes
C(3) C(42) . 1.45(2) yes
C(4) C(12) 4_555 1.53(2) yes
C(141) C(142) . 1.55(3) yes
C(141) C(144) . 1.49(4) yes
C(241) C(242) . 1.50(4) yes
C(241) C(244) . 1.45(4) yes
C(341) C(342) . 1.50(4) yes
C(341) C(344) . 1.62(4) yes
C(44) C(441) . 1.61(3) yes
C(441) C(443) . 1.56(5) yes
N(1) C(103) . 1.50(3) yes
C(101) C(102) . 1.18(5) yes
C(105) C(106) . 1.23(5) yes
N(2) C(203) . 1.51(3) yes
C(201) C(202) . 1.47(5) yes
C(205) C(206) . 1.64(5) yes
N(3) C(301) . 1.278 no
C(301) C(302) . 1.268 no
N(4) C(401) . 1.526 no
C(401) C(402) . 1.062 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_site_symmetry_1
_geom_torsion_atom_site_label_2
_geom_torsion_site_symmetry_2
_geom_torsion_atom_site_label_3
_geom_torsion_site_symmetry_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C(15) . C(16) . C(1) . C(22) . -68(2) yes
C(25) . C(26) . C(2) . C(32) . 90(2) yes
C(35) . C(36) . C(3) . C(42) . -118(2) yes
C(45) . C(46) . C(4) . C(12) 4_555 89(2) yes
C(16) . C(1) . C(22) . C(23) . 113(2) yes
C(26) . C(2) . C(32) . C(33) . -86(2) yes
C(36) . C(3) . C(42) . C(43) . 70(2) yes
C(46) . C(4) . C(12) 4_555 C(13) 4_555 -85(1) yes
