#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/10/4001003.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_4001003
loop_
_publ_author_name
'Mizoguchi, Hiroshi'
'Zakharov, L. N.'
'Marshall, W. J.'
'Sleight, A. W.'
'Subramanian, M. A.'
_publ_section_title
;
 AA′2Rh6O12: A New Family of Rhodium Oxides Exhibiting High
 Thermopower Coupled with High Electrical Conductivity
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              994
_journal_paper_doi               10.1021/cm803345s
_journal_volume                  21
_journal_year                    2009
_chemical_formula_sum            'Be Bi0.34 O6 Rh3'
_chemical_formula_weight         484.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.9927(4)
_cell_length_b                   8.9927(4)
_cell_length_c                   3.0604(3)
_cell_measurement_reflns_used    1320
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.62
_cell_volume                     214.33(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector Bruker Apex'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            2415
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    25.251
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Dark-blue
_exptl_crystal_density_diffrn    7.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0468P)²+0.3929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                184
_reflns_number_total             186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm803345s_si_001.cif
_cod_data_source_block           mas20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               4001003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Bi1 Bi 0.0000 0.0000 0.2500 0.0249(6) Uani 0.341(2) 6 d SP
Rh1 Rh 0.33529(5) -0.02878(6) 0.2500 0.0034(3) Uani 1 2 d S
O1 O 0.1989(5) 0.2818(5) 0.2500 0.0058(8) Uani 1 2 d S
O2 O 0.5967(5) 0.1375(5) 0.2500 0.0045(8) Uani 1 2 d S
Be1 Be 0.6667 0.3333 0.2500 0.010(3) Uani 1 6 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Be Be 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Bi1 Bi1 Bi1 180.0 7_556 7
Bi1 Bi1 O1 90.0 7_556 .
Bi1 Bi1 O1 90.0 7 .
Bi1 Bi1 O1 90.0 7_556 2
Bi1 Bi1 O1 90.0 7 2
O1 Bi1 O1 120.0 . 2
Bi1 Bi1 O1 90.0 7_556 3
Bi1 Bi1 O1 90.0 7 3
O1 Bi1 O1 120.0 . 3
O1 Bi1 O1 120.0 2 3
Bi1 Bi1 O1 124.15(4) 7_556 7
Bi1 Bi1 O1 55.85(4) 7 7
O1 Bi1 O1 145.85(4) . 7
O1 Bi1 O1 65.557(14) 2 7
O1 Bi1 O1 65.557(14) 3 7
Bi1 Bi1 O1 55.85(4) 7_556 8_556
Bi1 Bi1 O1 124.15(4) 7 8_556
O1 Bi1 O1 65.557(14) . 8_556
O1 Bi1 O1 145.85(4) 2 8_556
O1 Bi1 O1 65.557(14) 3 8_556
O1 Bi1 O1 131.11(3) 7 8_556
Bi1 Bi1 O1 55.85(4) 7_556 9_556
Bi1 Bi1 O1 124.15(4) 7 9_556
O1 Bi1 O1 65.557(14) . 9_556
O1 Bi1 O1 65.557(14) 2 9_556
O1 Bi1 O1 145.85(4) 3 9_556
O1 Bi1 O1 131.11(3) 7 9_556
O1 Bi1 O1 91.57(6) 8_556 9_556
Bi1 Bi1 O1 124.15(4) 7_556 8
Bi1 Bi1 O1 55.85(4) 7 8
O1 Bi1 O1 65.557(14) . 8
O1 Bi1 O1 145.85(4) 2 8
O1 Bi1 O1 65.557(14) 3 8
O1 Bi1 O1 91.57(6) 7 8
O1 Bi1 O1 68.30(9) 8_556 8
O1 Bi1 O1 131.11(3) 9_556 8
Bi1 Bi1 O1 55.85(4) 7_556 7_556
Bi1 Bi1 O1 124.15(4) 7 7_556
O1 Bi1 O1 145.85(4) . 7_556
O1 Bi1 O1 65.557(14) 2 7_556
O1 Bi1 O1 65.557(14) 3 7_556
O1 Bi1 O1 68.30(9) 7 7_556
O1 Bi1 O1 91.57(6) 8_556 7_556
O1 Bi1 O1 91.57(6) 9_556 7_556
O1 Bi1 O1 131.11(3) 8 7_556
Bi1 Bi1 O1 124.15(4) 7_556 9
Bi1 Bi1 O1 55.85(4) 7 9
O1 Bi1 O1 65.557(14) . 9
O1 Bi1 O1 65.557(14) 2 9
O1 Bi1 O1 145.85(4) 3 9
O1 Bi1 O1 91.57(6) 7 9
O1 Bi1 O1 131.11(3) 8_556 9
O1 Bi1 O1 68.30(9) 9_556 9
O1 Bi1 O1 91.57(6) 8 9
O1 Bi1 O1 131.11(3) 7_556 9
Bi1 Bi1 Bi1 0.0 7_556 1_556
Bi1 Bi1 Bi1 180.0 7 1_556
O1 Bi1 Bi1 90.0 . 1_556
O1 Bi1 Bi1 90.0 2 1_556
O1 Bi1 Bi1 90.0 3 1_556
O1 Bi1 Bi1 124.15(5) 7 1_556
O1 Bi1 Bi1 55.85(4) 8_556 1_556
O1 Bi1 Bi1 55.85(4) 9_556 1_556
O1 Bi1 Bi1 124.15(4) 8 1_556
O1 Bi1 Bi1 55.85(5) 7_556 1_556
O1 Bi1 Bi1 124.15(4) 9 1_556
O1 Rh1 O1 85.37(17) 3 8_556
O1 Rh1 O1 85.37(17) 3 8
O1 Rh1 O1 98.76(17) 8_556 8
O1 Rh1 O2 177.55(16) 3 .
O1 Rh1 O2 96.22(12) 8_556 .
O1 Rh1 O2 96.22(12) 8 .
O1 Rh1 O2 97.40(13) 3 7_655
O1 Rh1 O2 176.95(13) 8_556 7_655
O1 Rh1 O2 82.77(12) 8 7_655
O2 Rh1 O2 80.97(13) . 7_655
O1 Rh1 O2 97.40(13) 3 7_656
O1 Rh1 O2 82.77(12) 8_556 7_656
O1 Rh1 O2 176.95(13) 8 7_656
O2 Rh1 O2 80.97(13) . 7_656
O2 Rh1 O2 95.58(16) 7_655 7_656
O1 Rh1 Rh1 90.0 3 1_556
O1 Rh1 Rh1 40.62(8) 8_556 1_556
O1 Rh1 Rh1 139.38(8) 8 1_556
O2 Rh1 Rh1 90.0 . 1_556
O2 Rh1 Rh1 137.79(8) 7_655 1_556
O2 Rh1 Rh1 42.21(8) 7_656 1_556
O1 Rh1 Rh1 90.0 3 1_554
O1 Rh1 Rh1 139.38(8) 8_556 1_554
O1 Rh1 Rh1 40.62(8) 8 1_554
O2 Rh1 Rh1 90.0 . 1_554
O2 Rh1 Rh1 42.21(8) 7_655 1_554
O2 Rh1 Rh1 137.79(8) 7_656 1_554
Rh1 Rh1 Rh1 180.00(4) 1_556 1_554
O1 Rh1 Rh1 137.80(8) 3 7_656
O1 Rh1 Rh1 89.33(10) 8_556 7_656
O1 Rh1 Rh1 136.76(11) 8 7_656
O2 Rh1 Rh1 40.55(7) . 7_656
O2 Rh1 Rh1 87.76(9) 7_655 7_656
O2 Rh1 Rh1 40.43(10) 7_656 7_656
Rh1 Rh1 Rh1 60.822(8) 1_556 7_656
Rh1 Rh1 Rh1 119.178(8) 1_554 7_656
O1 Rh1 Rh1 137.80(8) 3 7_655
O1 Rh1 Rh1 136.76(11) 8_556 7_655
O1 Rh1 Rh1 89.33(10) 8 7_655
O2 Rh1 Rh1 40.55(7) . 7_655
O2 Rh1 Rh1 40.43(10) 7_655 7_655
O2 Rh1 Rh1 87.76(9) 7_656 7_655
Rh1 Rh1 Rh1 119.178(8) 1_556 7_655
Rh1 Rh1 Rh1 60.822(8) 1_554 7_655
Rh1 Rh1 Rh1 58.356(16) 7_656 7_655
O1 Rh1 Bi1 45.45(11) 3 .
O1 Rh1 Bi1 58.87(10) 8_556 .
O1 Rh1 Bi1 58.87(10) 8 .
O2 Rh1 Bi1 137.01(11) . .
O2 Rh1 Bi1 124.07(9) 7_655 .
O2 Rh1 Bi1 124.07(9) 7_656 .
Rh1 Rh1 Bi1 90.0 1_556 .
Rh1 Rh1 Bi1 90.0 1_554 .
Rh1 Rh1 Bi1 148.106(14) 7_656 .
Rh1 Rh1 Bi1 148.106(14) 7_655 .
Rh1 O1 Rh1 121.27(12) 2 9_556
Rh1 O1 Rh1 121.27(12) 2 9
Rh1 O1 Rh1 98.76(17) 9_556 9
Rh1 O1 Bi1 95.26(15) 2 .
Rh1 O1 Bi1 110.11(13) 9_556 .
Rh1 O1 Bi1 110.11(13) 9 .
Rh1 O1 Bi1 94.35(12) 2 7
Rh1 O1 Bi1 135.28(17) 9_556 7
Rh1 O1 Bi1 81.86(7) 9 7
Rh1 O1 Bi1 94.35(12) 2 7_556
Rh1 O1 Bi1 81.86(7) 9_556 7_556
Rh1 O1 Bi1 135.28(17) 9 7_556
Bi1 O1 Bi1 68.30(9) 7 7_556
Be1 O2 Rh1 119.6(2) . .
Be1 O2 Rh1 119.40(13) . 7_655
Rh1 O2 Rh1 99.03(13) . 7_655
Be1 O2 Rh1 119.40(13) . 7_656
Rh1 O2 Rh1 99.03(13) . 7_656
Rh1 O2 Rh1 95.58(16) 7_655 7_656
O2 Be1 O2 120.0 . 2_655
O2 Be1 O2 120.000(1) . 3_665
O2 Be1 O2 120.0 2_655 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 Bi1 1.53020(15) 7_556
Bi1 Bi1 1.53020(15) 7
Bi1 O1 2.256(4) .
Bi1 O1 2.256(4) 2
Bi1 O1 2.256(4) 3
Bi1 O1 2.726(3) 7
Bi1 O1 2.726(3) 8_556
Bi1 O1 2.726(3) 9_556
Bi1 O1 2.726(3) 8
Bi1 O1 2.726(3) 7_556
Bi1 O1 2.726(3) 9
Bi1 Bi1 3.0604(3) 1_556
Rh1 O1 2.005(4) 3
Rh1 O1 2.016(2) 8_556
Rh1 O1 2.016(2) 8
Rh1 O2 2.061(4) .
Rh1 O2 2.066(3) 7_655
Rh1 O2 2.066(3) 7_656
Rh1 Rh1 3.0604(3) 1_556
Rh1 Rh1 3.0604(3) 1_554
Rh1 Rh1 3.1387(7) 7_656
Rh1 Rh1 3.1387(7) 7_655
O1 Rh1 2.005(4) 2
O1 Rh1 2.016(2) 9_556
O1 Rh1 2.016(2) 9
O1 Bi1 2.726(3) 7
O1 Bi1 2.726(3) 7_556
O2 Be1 1.546(4) .
O2 Rh1 2.066(3) 7_655
O2 Rh1 2.066(3) 7_656
Be1 O2 1.546(4) 2_655
Be1 O2 1.546(4) 3_665
