#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/31/2103166.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_2103166
loop_
_publ_author_name
'Marsh, Richard E.'
'Kapon, Moshe'
'Hu, Shengzhi'
'Herbstein, Frank H.'
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C25 H36 Br Cr N O2 P2'
_chemical_name_systematic        ' ? '
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                89.89
_cell_angle_beta                 89.87
_cell_angle_gamma                89.98
_cell_formula_units_Z            4
_cell_length_a                   10.084
_cell_length_b                   16.340
_cell_length_c                   17.351
_cell_volume                     2858.956
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_5S
_cod_original_sg_symbol_H-M      'P21/n '
_cod_original_formula_sum        ' C25H36BrCrNO2P2 '
_cod_database_code               2103166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr1 .42668 .24162 .08906
Br1 .26543 .32773 .00321
C1 .2924 .2462 .1678
O1 .2095 .2455 .2155
C2 .3516 .1540 .0467
O2 .3080 .0958 .0258
C3 .5207 .1800 .1496
N1 .5797 .1286 .1958
C4 .5094 .0870 .2630
C5 .4750 .1405 .3328
C6 .3898 .0443 .2312
C7 .7172 .1044 .1756
C8 .8107 .1196 .2464
C9 .7196 .0206 .1494
P1 .55616 .24528 -.03626
C10 .5976 .3386 -.0816
C11 .4693 .2006 -.1226
C12 .7146 .1944 -.0363
C13 .7218 .1158 -.0522
C14 .8419 .0771 -.0488
C15 .9553 .1154 -.0276
C16 .9498 .1930 -.0114
C17 .8310 .2321 -.0161
P2 .51873 .35447 .15320
C18 .4288 .4442 .1415
C19 .5236 .3461 .2641
C20 .6896 .3830 .1338
C21 .7914 .3376 .1617
C22 .9236 .3560 .1444
C23 .9506 .4204 .0995
C24 .8519 .4666 .0727
C25 .7218 .4489 .0899
loop_
_atom_type_symbol
C
Cr
Br
O
N
P
