#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:53:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179352 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324923.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_4324923
loop_
_publ_author_name
'Veronika Hoepfner'
'Richard Dronskowski'
_publ_contact_author_email       drons@HAL9000.ac.rwth-aachen.de
_publ_contact_author_name        'R. Dronskowski'
_publ_section_title
;
 RbCN3H4: The First Structurally Characterized Salt of a New Class of
 Guanidinate Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3799
_journal_page_last               3803
_journal_paper_doi               10.1021/ic2002089
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'H3 O2 Rb'
_chemical_name_systematic        RbOH(H2O)
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   4.0892(12)
_cell_length_b                   11.205(3)
_cell_length_c                   6.0175(17)
_cell_volume                     275.72(13)
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        100.0192
_pd_proc_2theta_range_min        6.0192
_pd_proc_ls_prof_R_factor        5.3366
_pd_proc_ls_prof_wR_expected     4.4067
_pd_proc_ls_prof_wR_factor       6.8032
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     26
_refine_ls_number_reflns         101
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            16.3981
_cod_data_source_file            ic2002089_si_001_2.cif
_cod_data_source_block           RbOH(H2O)
_cod_original_cell_volume        275.72(14)
_cod_database_code               4324923
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
x,-y,z+1/2
-x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z+1/2
-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
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Rb1 0.00000 0.15293 0.25000 0.01267 1.00000 Uiso Rb
O2 0.00000 0.84555 0.25000 0.01267 1.00000 Uiso O
O3 0.00000 0.47923 0.13775 0.01267 1.00000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
