#------------------------------------------------------------------------------
#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/61/2006191.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2006191
loop_
_publ_author_name
'W.A. Dollase'
'H.St.C. O'Neill'
_publ_section_title
;
 The Spinels CuCr~2~O~4~ and CuRh~2~O~4~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              657
_journal_page_last               659
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     'Cu Rh2 O4'
_chemical_formula_sum            'Cu O4 Rh2'
_chemical_formula_weight         333.36
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.1756(5)
_cell_length_b                   6.1756(5)
_cell_length_c                   7.9006(6)
_cell_measurement_temperature    295
_cell_measurement_theta_max      70
_cell_measurement_theta_min      9
_cell_volume                     301.31(4)
_computing_structure_refinement
;
DBWS-9411 (Young, Sakthivel, Moss & Paiva-Santos, 1994)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Phillips diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    96.8
_exptl_crystal_density_diffrn    7.35
_exptl_crystal_density_meas      'not measured'
_refine_ls_goodness_of_fit_all   2.12
_refine_ls_number_parameters     20
_refine_ls_shift/esd_max         0.10
_[local]_cod_data_source_file    br1169.cif
_[local]_cod_data_source_block   rh
_[local]_cod_cif_authors_sg_H-M  'I 41/a m d'
_[local]_cod_chemical_formula_sum_orig 'Cu Rh2 O4'
_cod_database_code               2006191
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y,z
x,-y,-z
x,1/2-y,z
-x,1/2+y,-z
-x,1/2-y,z
x,1/2+y,-z
1/4+y,1/4+x,3/4+z
3/4-y,3/4-x,1/4-z
3/4-y,1/4+x,3/4+z
1/4+y,3/4-x,1/4-z
1/4+y,1/4-x,3/4+z
3/4-y,3/4+x,1/4-z
3/4-y,1/4-x,3/4+z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,-y,1/2+z
1/2-x,y,1/2-z
1/2-x,-y,1/2+z
1/2+x,y,1/2-z
3/4+y,3/4+x,1/4+z
1/4-y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4+y,1/4-x,3/4-z
3/4+y,3/4-x,1/4+z
1/4-y,1/4+x,3/4-z
1/4-y,3/4-x,1/4+z
3/4+y,1/4+x,3/4-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_thermal_displace_type
_atom_site_type_symbol
Cu 0 .2500 .8750 .016(2) Uiso Cu
Rh 0 .5000 .5000 .010(2) Uiso Rh
O 0 .4693(15) .2413(13) .015(2) Uiso O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O . 2_566 1.962(8) yes
Rh O . . 2.053(8) yes
Rh O . 28_455 2.055(7) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O Cu O 2_566 8_546 124.2(2) yes
O Cu O 2_566 9_455 102.7(8) yes
O Rh O 27_555 25_455 82.5(3) yes
O Rh O . 28_455 87.9(5) yes
O Rh O . 27_555 92.1(3) yes
O Rh O 28_455 25_455 97.5(3) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Rh Rh 2.9442(3) 28_455 yes
Rh Rh 3.0878(3) 8_546 yes
_journal_paper_doi 10.1107/S0108270197000486