#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/00/2010059.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_2010059
loop_
_publ_author_name
'Ayala, J.D.'
'Vicentini, G.'
'Del Pra, A.'
'Bombieri, G.'
_publ_section_title
;
 Isomorphous compounds [Nd(TDTD)~1.5~(pic)₃] and
 [Er(TDTD)~1.5~(pic)₃] (pic = picrate, TDTD =
 trans-1,4-dithiane S,S'-dioxide)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1458
_journal_page_last               1461
_journal_paper_doi               10.1107/S010827019301340X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C24 H18 Er1 N9 O24 S3'
_chemical_formula_sum            'C24 H18 Er N9 O24 S3'
_chemical_formula_weight         1079.91
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 111.11(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.735(5)
_cell_length_b                   16.967(4)
_cell_length_c                   17.354(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     3498.1(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5153
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.7702
_exptl_absorpt_correction_type   'empirical, \y-scan'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.05
_exptl_crystal_description       'irregular prism'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.04
_refine_diff_density_min         -1.02
_refine_ls_goodness_of_fit_obs   1.84
_refine_ls_number_parameters     550
_refine_ls_number_reflns         4235
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ)+0.001468(Fₒ)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          4235
_reflns_number_total             4694
_reflns_observed_criterion       I~net~>=2.5\s(I~net~)
_cod_data_source_file            na1059.cif
_cod_data_source_block           structure_2_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(F~o~)+0.001468(F~o~)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~)+0.001468(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3498(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H18 Er1 N9 O24 S3'
_cod_database_code               2010059
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Er .06789(2) -.06382(2) -.22425(2) .0185(2)
S(1) -.09140(10) .11320(10) -.25840(10) .0267(6)
S(2) .0060(2) -.24640(10) -.12740(10) .0330(7)
S(3) .1177(2) .02440(10) -.02440(10) .0295(7)
O(1) .1959(4) .0291(3) -.2207(3) .031(2)
O(2) -.0634(4) -.1231(3) -.3296(3) .029(2)
O(3) .1985(4) -.1417(3) -.2466(3) .033(2)
O(4) -.0449(4) .0438(3) -.2894(3) .028(2)
O(5) .0609(5) -.1792(3) -.1565(4) .039(2)
O(6) .0577(4) .0041(3) -.1148(3) .028(2)
O(21) .0975(4) -.0313(4) -.3703(4) .049(2)
O(22) .1968(8) -.0509(8) -.4423(7) .117(5)
O(41) .6463(5) .1088(4) -.2632(5) .061(3)
O(42) .5675(6) .0416(4) -.3757(5) .059(3)
O(61) .3250(10) .1010(10) -.0834(7) .152(7)
O(62) .4250(10) .1869(5) -.1055(6) .099(5)
O(81) -.1280(5) -.0775(4) -.2059(4) .040(2)
O(82) -.3017(5) -.0595(3) -.2282(4) .041(2)
O(101) -.5503(6) -.2020(4) -.5660(5) .063(3)
O(102) -.5903(5) -.1402(5) -.4720(5) .066(3)
O(121) -.1508(7) -.1435(4) -.5586(4) .061(3)
O(122) -.0554(5) -.2154(4) -.4566(4) .055(3)
O(141) .2484(5) -.0862(4) -.0948(4) .042(2)
O(142) .4183(7) -.0756(8) -.0179(6) .130(6)
O(161) .6885(5) -.2340(4) -.2021(5) .058(3)
O(162) .7202(5) -.1726(4) -.0862(4) .056(3)
O(181) .1807(6) -.2622(5) -.3494(5) .073(4)
O(182) .3171(6) -.2660(5) -.3940(5) .069(4)
N(2) .1859(6) -.0252(5) -.3820(4) .041(3)
N(4) .5695(7) .0715(4) -.3106(6) .047(4)
N(6) .3737(6) .1275(5) -.1239(5) .045(3)
N(8) -.2273(5) -.0799(4) -.2521(4) .027(2)
N(10) -.5235(6) -.1648(5) -.5014(5) .050(3)
N(12) -.1336(6) -.1729(4) -.4923(4) .039(3)
N(14) .3476(6) -.0964(5) -.0823(4) .040(3)
N(16) .6574(6) -.1969(4) -.1533(5) .042(3)
N(18) .2783(6) -.2416(4) -.3448(5) .042(3)
C(1) .2763(6) .0412(5) -.2453(5) .028(3)
C(2) .2849(6) .0107(4) -.3200(5) .028(3)
C(3) .3776(7) .0207(4) -.3417(5) .033(3)
C(4) .4690(7) .0607(4) -.2893(6) .037(4)
C(5) .4688(6) .0942(5) -.2155(6) .033(3)
C(6) .3744(6) .0849(5) -.1972(5) .028(3)
C(7) -.1694(6) -.1278(4) -.3667(4) .025(3)
C(8) -.2541(6) -.1108(4) -.3347(5) .027(3)
C(9) -.3698(6) -.1224(4) -.3783(5) .033(3)
C(10) -.4016(6) -.1491(5) -.4576(5) .034(3)
C(11) -.3256(7) -.1647(5) -.4948(5) .035(3)
C(12) -.2160(6) -.1562(4) -.4514(5) .030(3)
C(13) .3021(6) -.1567(4) -.2227(5) .026(3)
C(14) .3834(6) -.1315(4) -.1467(5) .029(3)
C(15) .4988(6) -.1421(5) -.1218(5) .034(3)
C(16) .5379(6) -.1809(4) -.1770(5) .032(3)
C(17) .4653(7) -.2125(5) -.2502(5) .033(3)
C(18) .3509(6) -.2015(4) -.2715(5) .027(3)
C(19) .0216(7) .1833(4) -.2217(5) .029(3)
C(20) -.1762(6) .1632(5) -.3510(6) .041(3)
C(21) .1150(8) -.3194(5) -.0897(5) .042(3)
C(22) -.0808(6) -.2988(4) -.2173(5) .031(3)
C(23) .0227(7) .0906(5) -.0027(5) .033(3)
C(24) .0976(7) -.0605(5) .0312(5) .040(3)
H(3) .3784(7) -.0004(4) -.3940(5) .070000
H(5) .5342(6) .1229(5) -.1783(6) .070000
H(9) -.4255(6) -.1116(4) -.3528(5) .070000
H(11) -.3513(7) -.1821(5) -.5525(5) .070000
H(15) .5503(6) -.1232(5) -.0682(5) .070000
H(17) .4945(7) -.2424(5) -.2864(5) .070000
H(191) .0280(7) .2299(4) -.2530(5) .070000
H(192) .0672(7) .1908(4) -.1631(5) .070000
H(201) -.2585(6) .1593(5) -.3747(6) .070000
H(202) -.1519(6) .2109(5) -.3718(6) .070000
H(211) .1584(8) -.3278(5) -.0309(5) .070000
H(212) .1196(8) -.3665(5) -.1210(5) .070000
H(221) -.0589(6) -.3486(4) -.2358(5) .070000
H(222) -.1627(6) -.2927(4) -.2419(5) .070000
H(231) -.0271(7) .0750(5) .0265(5) .070000
H(232) .0329(7) .1479(5) .0007(5) .070000
H(241) .1556(7) -.1007(5) .0551(5) .070000
H(242) .0420(7) -.0628(5) .0581(5) .070000
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(4) Er O(5) 141.1(2) yes
O(3) Er O(5) 75.9(2) yes
O(2) Er O(81) 66.1(2) yes
O(3) Er O(141) 65.6(2) yes
O(3) Er O(4) 137.0(2) yes
O(1) Er O(21) 63.0(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Er O(1) 2.253(5) yes
Er O(3) 2.264(6) yes
Er O(5) 2.302(6) yes
Er O(21) 2.749(7) yes
Er O(141) 2.600(5) yes
S(1) C(19) 1.797(8) no
S(2) O(5) 1.515(7) no
S(2) C(22) 1.790(8) no
S(3) C(23) 1.790(10) no
O(1) C(1) 1.260(10) no
O(3) C(13) 1.258(9) no
O(22) N(2) 1.19(2) no
O(42) N(4) 1.230(10) no
O(62) N(6) 1.180(10) no
O(82) N(8) 1.210(10) no
O(102) N(10) 1.210(10) no
O(122) N(12) 1.205(9) no
O(142) N(14) 1.210(10) no
O(162) N(16) 1.220(10) no
O(182) N(18) 1.200(10) no
N(4) C(4) 1.47(2) no
N(8) C(8) 1.450(10) no
N(12) C(12) 1.490(10) no
N(16) C(16) 1.450(10) no
C(1) C(2) 1.440(10) no
C(2) C(3) 1.370(10) no
C(3) C(4) 1.370(10) no
C(5) H(5) .980(10) no
C(7) C(8) 1.410(10) no
C(8) C(9) 1.410(10) no
C(9) C(10) 1.360(10) no
C(11) H(11) .980(10) no
C(13) C(14) 1.420(10) no
C(14) C(15) 1.390(10) no
Er O(2) 2.224(5) yes
Er O(4) 2.346(5) yes
Er O(6) 2.265(6) yes
Er O(81) 2.636(7) yes
S(1) O(4) 1.502(6) no
S(1) C(20) 1.794(9) no
S(2) C(21) 1.798(9) no
S(3) O(6) 1.517(5) no
S(3) C(24) 1.800(10) no
O(2) C(7) 1.271(8) no
O(21) N(2) 1.220(10) no
O(41) N(4) 1.210(10) no
O(61) N(6) 1.19(2) no
O(81) N(8) 1.230(8) no
O(101) N(10) 1.220(10) no
O(121) N(12) 1.200(10) no
O(141) N(14) 1.220(10) no
O(161) N(16) 1.230(10) no
O(181) N(18) 1.270(10) no
N(2) C(2) 1.463(9) no
N(6) C(6) 1.470(10) no
N(10) C(10) 1.490(10) no
N(14) C(14) 1.480(10) no
N(18) C(18) 1.450(10) no
C(1) C(6) 1.430(10) no
C(3) H(3) .980(10) no
C(4) C(5) 1.400(10) no
C(5) C(6) 1.360(10) no
C(7) C(12) 1.460(10) no
C(9) H(9) .980(10) no
C(10) C(11) 1.370(10) no
C(11) C(12) 1.330(10) no
C(13) C(18) 1.430(10) no
C(15) H(15) .980(10) no
C(15) C(16) 1.390(10) no
C(17) H(17) .980(10) no
C(19) H(191) .980(10) no
C(20) H(201) .980(10) no
C(21) H(211) .980(10) no
C(22) H(221) .980(10) no
C(23) H(231) .980(10) no
C(24) H(241) .980(10) no
C(16) C(17) 1.380(10) no
C(17) C(18) 1.380(10) no
C(19) H(192) .980(10) no
C(20) H(202) .980(10) no
C(21) H(212) .980(10) no
C(22) H(221) .980(10) no
C(23) H(232) .980(10) no
C(24) H(242) .980(10) no
