#------------------------------------------------------------------------------
#$Date: 2023-05-18 09:14:51 +0200 (Thu 18 de May de 2023) $
#$Revision: 283850 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/19/9011940.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_9011940
loop_
_publ_author_name
'Rastsvetaeva, R. K.'
'Chukanov, N. V.'
'Nekrasov, Y. V.'
_publ_section_title
;
 Crystal structure of novgorodovaite, Ca2(C2O4)Cl2*2H2O
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              353
_journal_page_last               355
_journal_volume                  381
_journal_year                    2001
_chemical_formula_sum            'C H2 Ca Cl O3'
_chemical_name_mineral           Novgorodovaite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.3
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.936
_cell_length_b                   7.382
_cell_length_c                   7.443
_cell_volume                     380.020
_database_code_amcsd             0012496
_exptl_crystal_density_diffrn    2.404
_cod_original_formula_sum        'Ca C O3 Cl H2'
_cod_database_code               9011940
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-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
Ca 0.25140 0.00000 -0.13590 0.01165 Ca 0
C 0.00000 0.10530 0.50000 0.01254 C 0
O1 0.11900 0.18110 0.61060 0.01532 O 0
Cl 0.35850 0.00000 0.23500 0.01596 Cl 0
Ow2 0.00000 0.18910 0.00000 0.01722 O 0
H 0.05600 0.24100 0.08100 0.01267 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
;
2023-05-18T08:44:20+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012496
