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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/10/2001085.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_2001085
loop_
_publ_author_name
'Starynowicz, P.'
_publ_section_title
;
 Structure of tricaesium diaquanonaazidedineodymate(III)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              4
_journal_page_last               5
_journal_paper_doi               10.1107/S0108270191008430
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'H4 N27 Nd2 O2,Cs3'
_chemical_formula_sum            'Cs3 H4 N27 Nd2 O2'
_chemical_formula_weight         1101.4
_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'
_cell_angle_alpha                99.84(5)
_cell_angle_beta                 99.19(6)
_cell_angle_gamma                110.56(6)
_cell_formula_units_Z            1
_cell_length_a                   6.791(5)
_cell_length_b                   9.107(6)
_cell_length_c                   10.683(7)
_cell_volume                     592.0(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    9.03
_exptl_crystal_density_diffrn    3.089(4)
_exptl_crystal_density_meas      3.08
_exptl_crystal_F_000             494
_cod_data_source_file            mu0250.cif
_cod_data_source_block           mu0250a
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-08
;
_cod_original_cell_volume        592.0(9)
_cod_database_code               2001085
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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
Nd Nd .19690(10) .21295(7) .14334(6) .0474(2)
Cs1 Cs .0 .0 .5 .0812(6)
Cs2 Cs .1431(2) .66940(10) .23382(8) .066040
N1 N -.1182(17) .2776(14) .0494(11) .062(5)
N2 N -.2837(19) .2468(12) .0842(10) .060(4)
N3 N -.4442(17) .2218(17) .1211(12) .075(6)
N4 N .3036(18) .0727(13) .3072(10) .065(5)
N5 N .479(2) .1208(13) .3772(11) .061(5)
N6 N .648(2) .1631(16) .4479(12) .075(5)
N7 N .431(2) .4578(15) .3146(12) .073(5)
N8 N .617(2) .5364(13) .3640(10) .064(5)
N9 N .797(2) .6120(18) .4125(12) .089(6)
N10 N .1227(17) .0550(12) -.0886(10) .058(4)
N11 N .242(2) .1023(12) -.1591(11) .064(4)
N12 N .353(3) .1472(16) -.2263(12) .087(6)
N13 N .3290(18) .4300(13) .0168(11) .0621(5)
N14 N .5 .5 .0 .059(7)
Ow O .0080(15) .2714(12) .3180(9) .067(4)
H1 H .0930 .3311 .3949 ?
H2 H -.1121 .2353 .3622 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Nd N1 2.516(12)
Nd N4 2.496(11)
Nd N10 2.517(10)
Nd N13 2.568(11)
Nd N3 2.461(13)
Nd N7 2.456(13)
Nd N10 2.529(11)
Nd Ow 2.513(10)
