#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/46/4334692.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_4334692
loop_
_publ_author_name
'Henrik Fahlquist'
'Dag Noréus'
'Magnus H. Sørby'
_publ_section_title
;
 Varying the Alkali-Metal Radii in (KxRb1-x)n[GaH2]n (0 <=x<= 1) Reorients
 a Stable Polyethylene-Structured [GaH2]nn- Anionic Chain
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4771
_journal_page_last               4773
_journal_paper_doi               10.1021/ic400224a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'D2 Ga Rb'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.4536(4)
_cell_length_b                   4.4838(2)
_cell_length_c                   9.5466(4)
_cell_measurement_temperature    298
_cell_volume                     319.05(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.55560
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050021
_pd_meas_2theta_range_max        129.95000
_pd_meas_2theta_range_min        10.30000
_pd_meas_number_of_points        2394
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.050021
_pd_proc_2theta_range_max        129.9889
_pd_proc_2theta_range_min        10.3389
_pd_proc_ls_prof_R_factor        3.5786
_pd_proc_ls_prof_wR_expected     3.8513
_pd_proc_ls_prof_wR_factor       4.5720
_pd_proc_number_of_points        2254
_pd_proc_wavelength              1.555600
_refine_ls_number_parameters     52
_refine_ls_number_reflns         327
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.7348
_cod_data_source_file            ic400224a_si_002.cif
_cod_data_source_block           RbGaHx
_cod_original_formula_sum        'Rb Ga D2'
_cod_database_code               4334692
_cod_database_fobs_code          4334692
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       12.1515
_pd_proc_ls_prof_cwr_factor      11.7569
_pd_proc_ls_prof_cwr_expected    9.9036
_pd_proc_ls_prof_chi2            1.4093
_pd_proc_ls_prof_echi2           1.4134
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x+1/2,-y,z+1/2
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x,-y+1/2,z
x+1/2,y,-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
Rb 0.3828(3) 0.25000 0.1734(3) 0.0287(9) 1.00000 Uiso Rb
Ga 0.4365(3) 0.25000 0.5351(2) 0.0141(6) 1.00000 Uiso Ga
D1 0.2229(4) 0.25000 0.4822(3) 0.0381(10) 1.00000 Uiso D
D2 0.1044(4) 0.75000 0.2056(3) 0.0393(10) 1.00000 Uiso D
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Rb 0.70900 V.F._Sears_Neutron_News_3_26_(1992)
Ga 0.72880 V.F._Sears_Neutron_News_3_26_(1992)
D 0.66710 V.F._Sears_Neutron_News_3_26_(1992)
