#------------------------------------------------------------------------------
#$Date: 2022-09-28 17:08:17 +0200 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/00/2100029.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_2100029
loop_
_publ_author_name
'Richard E. Marsh'
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C10 H28 O16 Nd2, Cl2, 4(H2 O)'
_chemical_formula_sum            'C10 H36 Cl2 Nd2 O20'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                110.69
_cell_angle_beta                 95.24
_cell_angle_gamma                103.48
_cell_formula_units_Z            1
_cell_length_a                   7.8770
_cell_length_b                   8.7810
_cell_length_c                   10.4440
_cell_volume                     645.094
_cod_data_source_file            bk0148.cif
_cod_data_source_block           DIQZAE
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100029
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
_atom_site_type_symbol
Nd1 0.02631 0.07117 0.20802 Nd
O1 -0.25690 0.10265 0.29630 O
O2 0.26000 0.03140 0.36035 O
O3 -0.11420 -0.16095 0.28355 O
O4 0.10400 0.31515 0.43905 O
O9 -0.18150 -0.09400 -0.00765 O
O10 -0.32530 -0.27080 -0.21555 O
O11 -0.87305 -0.17835 0.09440 O
O12 -0.93695 -0.28385 -0.13800 O
C1 -0.32250 -0.20305 -0.08790 C
C2 -0.48330 -0.23955 -0.02515 C
H1 -0.44400 -0.23555 0.06565 H
H2 -0.53755 -0.15000 -0.01335 H
C3 -0.62330 -0.40515 -0.10330 C
H3 -0.57355 -0.49770 -0.11120 H
H4 -0.66345 -0.41315 -0.19605 H
C4 -0.78130 -0.41830 -0.02800 C
H5 -0.86645 -0.52945 -0.07600 H
H6 -0.73965 -0.40655 0.06625 H
C5 -0.87125 -0.28415 -0.02295 C
Cl1 0.50355 0.22460 0.65385 Cl
O17 0.37765 0.61500 0.56870 O
O18 0.92940 0.37795 0.66540 O