#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/95/2009545.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_2009545
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 Ce1 N15 O24'
_chemical_formula_sum            'C33 H42 Ce N15 O24'
_chemical_formula_weight         1172.91
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                83.09(5)
_cell_angle_beta                 76.79(5)
_cell_angle_gamma                77.00(3)
_cell_formula_units_Z            2
_cell_length_a                   11.495(5)
_cell_length_b                   11.815(5)
_cell_length_c                   18.400(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      45
_cell_measurement_theta_min      19
_cell_volume                     2364(2)
_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  0.058
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7046
_diffrn_reflns_theta_max         60.0
_diffrn_standards_decay_%        +-1.1
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    8.50
_exptl_absorpt_correction_T_max  1.76
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.70
_refine_diff_density_min         -2.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.77
_refine_ls_number_parameters     658
_refine_ls_number_reflns         6329
_refine_ls_R_factor_obs          0.0703
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²|Fₒ| + 0.0033|Fₒ|²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0745
_reflns_number_observed          6329
_reflns_number_total             6795
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1055.cif
_cod_data_source_block           li1055_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^|F~o~| +
0.0033|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~| + 0.0033|F~o~|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C33 H42 Ce1 N15 O24'
_cod_database_code               2009545
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ce .19980(10) .20200(10) .22810(10)
O(1) .1032(5) .3438(5) .3213(3)
C(11) .0413(6) .4453(6) .3267(4)
C(12) .0506(6) .5197(6) .3806(4)
N(12) .1288(6) .4737(6) .4334(3)
O(121) .1378(6) .3726(5) .4567(3)
O(122) .1769(7) .5406(6) .4543(4)
C(13) -.0090(7) .6323(7) .3841(4)
C(14) -.0858(7) .6800(7) .3354(5)
N(14) -.1408(8) .8025(7) .3361(6)
O(141) -.1356(8) .8554(7) .3852(6)
O(142) -.1903(7) .8446(7) .2812(6)
C(15) -.1070(7) .6143(7) .2849(5)
C(16) -.0443(7) .4990(7) .2817(4)
N(16) -.0714(6) .4365(7) .2281(4)
O(161) -.0072(5) .3422(5) .2105(3)
O(162) -.1606(7) .4791(8) .2005(5)
O(2) .2464(4) .3814(4) .1582(3)
C(21) .3331(7) .4310(6) .1315(3)
C(22) .3204(7) .5522(7) .1101(4)
N(22) .1989(8) .6225(6) .1139(5)
O(221) .1854(8) .7109(7) .0753(6)
O(222) .1142(7) .5916(8) .1521(7)
C(23) .4109(7) .6103(6) .0849(4)
C(24) .5295(8) .5487(7) .0871(4)
N(24) .6312(8) .6089(8) .0492(4)
O(241) .7355(7) .5500(7) .0399(4)
O(242) .6040(7) .7153(6) .0369(4)
C(25) .5561(7) .4304(7) .0935(4)
C(26) .4590(6) .3732(6) .1173(4)
N(26) .4948(6) .2469(6) .1265(3)
O(261) .4188(5) .1879(4) .1326(3)
O(262) .6008(6) .2024(6) .1242(6)
O(3) .3635(4) .2263(4) .2846(3)
C(31) .3750(7) .2417(7) .3496(4)
C(32) .4194(6) .3374(5) .3636(3)
N(32) .4401(7) .4271(6) .3011(4)
O(321) .3551(7) .4757(6) .2772(4)
O(322) .5430(9) .4402(8) .2797(5)
C(33) .4456(7) .3532(7) .4294(4)
C(34) .4243(7) .2715(8) .4884(4)
N(34) .444(9) .2920(10) .5608(4)
O(341) .4140(10) .2230(10) .6126(4)
O(342) .4910(10) .3708(8) .5648(4)
C(35) .3817(7) .1760(8) .4812(4)
C(36) .3559(7) .1629(7) .4145(4)
N(36) .3059(7) .0619(7) .4085(4)
O(361) .2485(6) .0617(6) .3616(4)
O(362) .3286(9) -.0239(7) .4538(5)
O(4) .2991(5) .0041(4) .2179(3)
C(41) .3408(7) -.0996(6) .2387(4)
N(41) .2622(7) -.1735(7) .2619(5)
C(411) .1401(9) -.1400(10) .2451(8)
C(412) .2720(10) -.2511(9) .3314(7)
N(42) .4583(6) -.1399(5) .2359(3)
C(421) .5187(9) -.2619(8) .2278(5)
C(422) .5363(8) -.0550(9) .228(6)
O(5) .0241(4) .1227(4) .2923(3)
C(51) -.0839(7) .1494(7) .3209(5)
N(52) -.1209(6) .1875(7) .3905(4)
C(521) -.0330(10) .1530(10) .4399(5)
C(522) -.2330(10) .2830(10) .4107(8)
N(51) -.1706(6) .1431(7) .2837(4)
C(511) -.1350(10) .1220(10) .2044(6)
C(512) -.2919(8) .1240(10) .3198(8)
O(6) .1661(4) .1669(5) .1089(3)
C(61) .1622(6) .1530(7) .0439(4)
N(61) .0992(6) .2308(6) .0030(3)
C(611) .0152(8) .3317(8) .0380(5)
C(612) .1340(10) .2440(10) -.0813(4)
N(62) .2268(6) .0527(6) .0116(4)
C(621) .1780(10) -.0090(10) -.0342(6)
C(622) .3282(9) -.0168(8) .0426(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) Ce O(161) 62.5(2) yes
O(1) Ce O(2) 79.0(2) yes
O(1) Ce O(261) 127.9(2) yes
O(1) Ce O(3) 74.8(2) yes
O(1) Ce O(361) 80.3(2) yes
O(1) Ce O(4) 141.3(2) yes
O(1) Ce O(5) 79.0(2) yes
O(1) Ce O(6) 135.4(2) yes
O(161) Ce O(2) 71.6(2) yes
O(161) Ce O(3) 132.1(2) yes
O(161) Ce O(4) 139.9(2) yes
O(161) Ce O(5) 67.9(2) yes
O(161) Ce O(6) 73.3(3) yes
O(161) Ce O(261) 126.5(3) yes
O(161) Ce O(361) 127.2(2) yes
O(2) Ce O(261) 62.4(2) yes
O(2) Ce O(3) 80.2(2) yes
O(2) Ce O(361) 138.6(2) yes
O(2) Ce O(4) 132.1(2) yes
O(2) Ce O(5) 139.3(2) yes
O(2) Ce O(6) 81.7(2) yes
O(261) Ce O(3) 65.6(3) yes
O(261) Ce O(4) 70.3(2) yes
O(261) Ce O(5) 152.4(2) yes
O(261) Ce O(6) 74.4(3) yes
O(3) Ce O(361) 59.8(2) yes
O(3) Ce O(4) 87.4(2) yes
O(3) Ce O(5) 125.5(2) yes
O(3) Ce O(6) 140.0(3) yes
O(4) Ce O(5) 84.3(2) yes
O(4) Ce O(6) 78.8(2) yes
O(5) Ce O(6) 90.5(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ce O(1) 2.442(5) yes
Ce O(161) 2.638(9) yes
Ce O(2) 2.444(7) yes
Ce O(261) 2.704(9) yes
Ce O(3) 2.432(8) yes
Ce O(361) 2.885(7) yes
Ce O(4) 2.369(7) yes
Ce O(5) 2.418(6) yes
Ce O(6) 2.411(7) yes
