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#$Date: 2017-07-12 14:28:44 +0200 (Wed 12 de Jul de 2017) $
#$Revision: 198673 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/58/1535862.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1535862
loop_
_publ_author_name
'Irran, E.'
'Juergens, B.'
'Schnick, W.'
_publ_section_title
;
 Synthesis, crystal structure determination from X-ray powder
 diffractometry and vibrational spectroscopy of the tricyanomelaminate
 monohydrates M3 (C6 H9) * (H2 O) (M = K, Rb)
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              1305
_journal_page_last               1311
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C6 H2 N9 O Rb3'
_chemical_name_systematic        'Rb3 (C6 N9) (H2 O)'
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                70.7984
_cell_angle_beta                 81.8717
_cell_angle_gamma                87.5042
_cell_formula_units_Z            1
_cell_length_a                   3.93168
_cell_length_b                   8.26477
_cell_length_c                   10.36279
_cell_volume                     314.803
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Irran_SSSCFJ_2002_692.cif
_cod_data_source_block           C6H2N9O1Rb3
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12
;
_cod_original_cell_volume        314.8033
_cod_original_formula_sum        'C6 H2 N9 O1 Rb3'
_cod_database_code               1535862
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Rb1 Rb+1 0 0 0 1 0.0 0
Rb2 Rb+1 -0.0442 0.7499 0.5832 1 0.0 0
Rb3 Rb+1 0.0208 0.4325 0.1292 1 0.0 0
N1 N 0.488 0.3442 0.4117 1 0.0 0
N2 N 0.518 0.4361 0.6006 1 0.0 0
N3 N 0.483 0.1437 0.6321 1 0.0 0
N4 N 0.489 0.0508 0.4418 1 0.0 0
N5 N 0.519 0.637 0.3806 1 0.0 0
N6 N 0.584 0.2341 0.8146 1 0.0 0
N7 N-1 0.474 0.1069 0.1901 1 0.0 0
N8 N-1 0.488 0.7167 0.1275 1 0.0 0
N9 N-1 0.637 0.4744 0.9076 1 0.0 0
C1 C 0.492 0.1796 0.4949 1 0.0 0
C2 C 0.5 0.4725 0.4647 1 0.0 0
C3 C 0.517 0.2714 0.6837 1 0.0 0
C4 C 0.461 0.0861 0.307 1 0.0 0
C5 C 0.482 0.675 0.2462 1 0.0 0
C6 C 0.593 0.3606 0.8697 1 0.0 0
O1 O-2 0.286 0.8333 0.7953 1 0.0 2
