#------------------------------------------------------------------------------
#$Date: 2017-08-05 07:31:18 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/24/2102444.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_2102444
loop_
_publ_author_name
'Marsh, Richard E.'
_publ_section_title
;
 Space group Cc: an update
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              252
_journal_page_last               253
_journal_paper_doi               10.1107/S0108768104003878
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C30 H42 N4 Si2 Ni'
_chemical_formula_sum            'C30 H42 N4 Ni Si2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 104.00
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9280
_cell_length_b                   8.3716
_cell_length_c                   20.1740
_cell_volume                     3101.768
_cod_data_source_file            bk0142.cif
_cod_data_source_block           XAJWAG
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05

  Added moiety chemical formula from Marsh (2004) 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      C2/c
_cod_database_code               2102444
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.00000 0.48286 0.25000
Si1 Si 0.06085 0.31235 0.39575
N1 N 0.07495 0.43980 0.33235
N2 N 0.07525 0.62760 0.22660
C1 C 0.07140 0.71700 0.17170
H1 H 0.02925 0.71345 0.13720
C2 C 0.12805 0.81550 0.16395
H2 H 0.12330 0.87765 0.12500
C3 C 0.18945 0.82050 0.21380
C4 C 0.19680 0.72950 0.27335
C5 C 0.25630 0.73450 0.32925
H4 H 0.29580 0.79875 0.32780
C6 C 0.25755 0.64550 0.38590
H5 H 0.29760 0.65265 0.42285
C7 C 0.19905 0.54350 0.39020
C8 C 0.13730 0.53150 0.33565
C9 C 0.13720 0.63300 0.27815
C10 C 0.08810 0.40150 0.48385
H7 H 0.13975 0.41845 0.49620
H8 H 0.07485 0.32975 0.51590
H9 H 0.06360 0.50145 0.48435
C11 C -0.04025 0.27850 0.37610
H10 H -0.06470 0.37905 0.37560
H11 H -0.05165 0.21070 0.41040
H12 H -0.05600 0.22820 0.33225
C12 C 0.10690 0.11150 0.39585
C13 C 0.18825 0.12300 0.41210
H13 H 0.20870 0.01865 0.41170
H14 H 0.20565 0.17035 0.45645
H15 H 0.20255 0.18880 0.37850
C14 C 0.08040 0.03150 0.32620
H16 H 0.10375 -0.07010 0.32655
H17 H 0.09240 0.09845 0.29180
H18 H 0.02885 0.01710 0.31640
C15 C 0.08625 -0.00250 0.44895
H19 H 0.10990 -0.10385 0.44845
H20 H 0.03450 -0.01820 0.43755
H21 H 0.10110 0.04350 0.49360
