#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004925.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9004925
loop_
_publ_author_name
'Grice, J. D.'
_publ_section_title
;
 Strontioginorite: crystal-structure analysis and hydrogen bonding
 Sample: Penobsquis, Kings County, New Brunswick, Canada
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1019
_journal_page_last               1026
_journal_paper_doi               10.2113/gscanmin.43.3.1019
_journal_volume                  43
_journal_year                    2005
_chemical_formula_sum            'B14 Ca H16 O31 Sr'
_chemical_name_mineral           Strontioginorite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.327
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8171
_cell_length_b                   14.4576
_cell_length_c                   12.8008
_cell_volume                     2325.844
_database_code_amcsd             0006023
_exptl_crystal_density_diffrn    2.259
_cod_original_formula_sum        'Sr Ca B14 O31 H16'
_cod_database_code               9004925
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Sr 0.61773 0.17104 0.73631 0.01266 Sr 0
Ca 0.12691 0.21922 0.24657 0.01271 Ca 0
B1 0.39060 0.20190 -0.12340 0.01160 B 0
B2 0.43290 0.30280 0.05080 0.01220 B 0
B3 0.26320 0.19640 0.01250 0.01200 B 0
B4 0.57520 0.25470 -0.04260 0.01340 B 0
B5 0.34250 0.25790 0.19400 0.01280 B 0
B6 0.30410 0.05630 -0.07930 0.01760 B 0
B7 0.39090 0.31980 0.37900 0.01100 B 0
B8 0.42310 0.20270 0.53920 0.01120 B 0
B9 0.25530 0.31070 0.50490 0.01080 B 0
B10 0.57020 0.25450 0.45670 0.01130 B 0
B11 0.33570 0.25270 0.68700 0.01160 B 0
B12 0.29180 0.45700 0.41540 0.01540 B 0
B13 0.40980 0.06620 0.40990 0.01430 B 0
B14 0.52450 0.06230 0.27360 0.01590 B 0
O1 0.36670 0.23073 -0.01619 0.01120 O 0
O2 0.43256 0.28843 0.16350 0.01650 O 0
O3 0.26259 0.21563 0.12386 0.01500 O 0
O4 0.25822 0.09641 -0.00390 0.01890 O 0
O5 0.36394 0.10376 -0.13751 0.01700 O 0
O6 0.50382 0.21244 -0.12115 0.01490 O 0
O7 0.54432 0.29426 0.04367 0.01700 O 0
O-h8 0.29390 -0.03712 -0.10010 0.03240 O 0
O-h9 0.38786 0.39242 0.01462 0.02260 O 0
O10 0.17728 0.24475 -0.05638 0.01710 O 0
O11 0.32221 0.26825 0.29316 0.01400 O 0
O12 0.36268 0.28403 0.48183 0.01020 O 0
O13 0.41210 0.20398 0.65046 0.01290 O 0
O14 0.25872 0.30099 0.61876 0.01360 O 0
O15 0.23477 0.40711 0.47531 0.01440 O 0
O16 0.36793 0.41761 0.36912 0.01570 O 0
O17 0.50387 0.30540 0.38105 0.01240 O 0
O18 0.53563 0.21339 0.53912 0.01270 O 0
O-h19 0.27090 0.54920 0.39680 0.02850 O 0
O20 0.38137 0.11539 0.49021 0.01490 O 0
O-h21 0.37338 -0.02187 0.38927 0.02180 O 0
O22 0.47503 0.10394 0.34641 0.01920 O 0
O-h23 0.50350 -0.02604 0.24160 0.02700 O 0
O-h24 0.59516 0.11733 0.23334 0.02200 O 0
O25 0.17299 0.25171 0.44172 0.01300 O 0
O26 0.32821 0.25721 0.79196 0.01490 O 0
Ow27 0.10910 0.15030 0.72100 0.03050 O 0
Ow28 0.15460 0.06210 0.27120 0.03550 O 0
Ow29 0.23660 0.45021 0.84915 0.02660 O 0
Ow30 0.01840 0.03840 0.86650 0.03520 O 0
Ow31 0.05190 -0.02440 0.40090 0.03630 O 0
H8 0.25600 -0.05900 -0.07100 0.05000 H 0
H9 0.41500 0.43200 0.05600 0.05000 H 0
H19 0.23000 0.56500 0.43000 0.05000 H 0
H21 0.33800 -0.03800 0.43200 0.05000 H 0
H23 0.55100 -0.04500 0.20800 0.05000 H 0
H24 0.61900 0.09000 0.19800 0.05000 H 0
H27A 0.08800 0.14800 0.68500 0.05000 H 0
H27B 0.12300 0.13600 0.77400 0.05000 H 0
H28A 0.13500 0.03700 0.31900 0.05000 H 0
H28B 0.20800 0.02400 0.26200 0.05000 H 0
H29A 0.28400 0.42200 0.89700 0.05000 H 0
H29B 0.21800 0.49400 0.88300 0.05000 H 0
H30A -0.03000 0.01200 0.81500 0.05000 H 0
H30B -0.02500 0.06500 0.90800 0.05000 H 0
H31A 0.02200 -0.07900 0.38100 0.05000 H 0
H31B -0.00600 0.01500 0.39200 0.05000 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:41:19+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:49+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh8' -> 'O-h8'
'Oh9' -> 'O-h9'
'Oh19' -> 'O-h19'
'Oh21' -> 'O-h21'
'Oh23' -> 'O-h23'
'Oh24' -> 'O-h24'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006023
