#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009546.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_2009546
loop_
_publ_author_name
'Barberato, C.'
'Castellano, E.E.'
'Vicentini, G.'
'Isolani, P.C.'
'Lima, M.I.R.'
_publ_section_title
;
 Cerium(III) and neodymium(III) picrate complexes with tetramethylurea
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              351
_journal_page_last               354
_journal_paper_doi               10.1107/S0108270193008765
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C33 H42 N15 Nd1 O24'
_chemical_formula_sum            'C33 H42 N15 Nd O24'
_chemical_formula_weight         1177.03
_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                 112.20(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   18.913(5)
_cell_length_b                   12.386(5)
_cell_length_c                   22.134(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      50
_cell_measurement_theta_min      15
_cell_volume                     4801(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9824
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        +-1.0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    9.37
_exptl_absorpt_correction_T_max  1.41
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_number_parameters     658
_refine_ls_number_reflns         6052
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²|Fₒ| + 0.0017|Fₒ|²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0642
_reflns_number_observed          6052
_reflns_number_total             8270
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1055.cif
_cod_data_source_block           li1055_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^|F~o~| +
0.0017|F~o~|^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^|F~o~| + 0.0017|F~o~|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4800(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C33 H42 N15 Nd1 O24'
_cod_database_code               2009546
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nd .22450(10) .15330(10) .76340(10)
O(1) .1521(3) .0752(4) .8201(2)
C(11) .0973(4) .0923(6) .8392(3)
C(12) .0896(4) .0320(6) .8911(3)
N(12) .1532(4) -.0386(7) .9288(4)
O(121) .2146(4) .0018(7) .9543(3)
O(122) .1392(5) -.1319(7) .9326(5)
C(13) .0297(4) .0353(7) .9105(4)
C(14) -.0275(4) .1097(6) .8784(3)
N(14) -.0928(4) .1156(6) .8979(3)
O(141) -.0952(4) .0532(6) .9387(3)
O(142) -.1412(3) .1797(6) .8717(3)
C(15) -.0257(3) .1741(6) .8293(3)
C(16) .0367(4) .1664(6) .8109(3)
N(16) .0372(3) .2393(5) .7598(3)
O(161) .0963(3) .2556(5) .7515(3)
O(162) -.0221(4) .2838(6) .7274(3)
O(2) .2488(3) .2686(4) .8529(2)
C(21) .3022(4) .2980(6) .9040(3)
C(22) .2873(5) .3261(6) .9624(4)
N(22) .2091(5) .3251(8) .9577(4)
O(221) .1591(5) .3420(10) .9097(5)
O(222) .1974(6) .318(2) 1.0017(5)
C(23) .3418(5) .3523(7) 1.0217(4)
C(24) .4155(5) .3571(7) 1.0252(4)
N(24) .4762(6) .3804(9) 1.0865(4)
O(241) .5413(5) .3890(10) 1.0902(4)
O(242) .4596(5) .3854(9) 1.1341(4)
C(25) .4367(5) .3376(7) .9733(4)
C(26) .3806(5) .3099(6) .9146(4)
N(26) .4050(4) .2889(7) .8614(4)
O(261) .3599(3) .2543(5) .8085(3)
O(262) .4703(5) .3010(10) .8712(4)
O(3) .3114(2) .0509(4) .8512(2)
C(31) .3154(3) -.0384(6) .8791(3)
C(32) .3658(4) -.0582(6) .9453(3)
N(32) .4113(3) .0354(6) .9803(3)
O(321) .4473(3) .0851(5) .9549(3)
O(322) .4111(4) .0549(7) 1.0343(3)
C(33) .3712(4) -.1507(7) .9790(4)
C(34) .3265(4) -.2377(7) .9462(4)
N(34) .3309(5) -.3388(7) .9796(4)
O(341) .2869(4) -.4108(6) .9513(4)
O(342) .3791(5) -.3490(6) 1.0341(4)
C(35) .2763(4) -.2296(7) .8833(4)
C(36) .2720(3) -.1321(5) .8504(3)
N(36) .2183(3) -.1333(5) .7839(3)
O(361) .2100(3) -.0536(4) .7493(2)
O(362) .1844(4) -.2157(5) .7623(3)
O(4) .3055(3) .0833(4) .7117(3)
C(41) .3362(5) -.0010(7) .7036(4)
N(41) .4085(4) -.0257(7) .7415(4)
C(411) .4513(6) .0420(10) .7947(5)
C(412) .4597(7) -.0880(10) .7132(7)
N(42) .2970(5) -.0693(7) .6542(4)
C(421) .3100(10) -.1880(10) .6599(9)
C(422) .2237(7) -.0350(10) .6082(5)
O(5) .1188(3) .1184(5) .6630(3)
C(51) .0528(5) .1219(7) .6221(4)
N(51) -.0030(4) .0580(7) .6266(4)
C(511) .0182(6) -.0331(8) .6697(5)
C(512) -.0824(6) .0950(10) .6084(7)
N(52) .0355(4) .1886(6) .5699(3)
C(521) -.0230(8) .1630(10) .5046(6)
C(522) .0878(6) .2773(9) .5710(5)
O(6) .2274(3) .3139(4) .7066(2)
C(61) .2589(4) .4028(7) .7062(4)
N(61) .3015(4) .4153(5) .6707(3)
C(611) .3248(6) .3181(8) .6439(5)
C(612) .3046(6) .5181(8) .6387(6)
N(62) .2485(4) .4895(6) .7404(3)
C(621) .1893(6) .4878(7) .7651(5)
C(622) .3142(6) .5618(9) .7734(6)
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(1) Nd O(161) 64.0(2) yes
O(1) Nd O(2) 76.7(2) yes
O(1) Nd O(261) 130.6(2) yes
O(1) Nd O(3) 73.2(2) yes
O(1) Nd O(361) 66.8(2) yes
O(1) Nd O(4) 134.7(2) yes
O(1) Nd O(5) 88.3(2) yes
O(1) Nd O(6) 139.0(2) yes
O(161) Nd O(2) 70.9(2) yes
O(161) Nd O(261) 121.4(2) yes
O(161) Nd O(3) 131.1(2) yes
O(161) Nd O(361) 114.2(2) yes
O(161) Nd O(4) 148.1(2) yes
O(161) Nd O(5) 65.5(2) yes
O(161) Nd O(6) 75.5(2) yes
O(2) Nd O(261) 63.0(2) yes
O(2) Nd O(3) 77.3(2) yes
O(2) Nd O(361) 133.2(2) yes
O(2) Nd O(4) 131.9(2) yes
O(2) Nd O(5) 136.2(2) yes
O(2) Nd O(6) 84.3(2) yes
O(261) Nd O(3) 71.2(2) yes
O(261) Nd O(361) 123.4(2) yes
O(261) Nd O(4) 69.7(2) yes
O(261) Nd O(5) 140.6(2) yes
O(261) Nd O(6) 66.1(2) yes
O(3) Nd O(361) 65.1(2) yes
O(3) Nd O(4) 80.1(2) yes
O(3) Nd O(5) 137.4(2) yes
O(3) Nd O(6) 137.2(2) yes
O(361) Nd O(4) 69.0(2) yes
O(361) Nd O(5) 72.3(2) yes
O(361) Nd O(6) 142.5(2) yes
O(4) Nd O(5) 87.2(2) yes
O(4) Nd O(6) 84.4(2) yes
O(5) Nd O(6) 80.7(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Nd O(1) 2.384(5) yes
Nd O(161) 2.659(6) yes
Nd O(2) 2.342(5) yes
Nd O(261) 2.681(6) yes
Nd O(3) 2.382(5) yes
Nd O(361) 2.584(5) yes
Nd O(4) 2.394(6) yes
Nd O(5) 2.401(6) yes
Nd O(6) 2.365(5) yes
