#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:21:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179661 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/14/4511446.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_4511446
loop_
_publ_author_name
'Macquart, René B.'
'Smith, Mark D.'
'zur Loye, Hans-Conrad'
_publ_section_title
;
 Crystal Growth and Single-Crystal Structures ofRERhO3(RE= La, Pr, Nd, Sm,
 Eu, Tb) Orthorhodites from a K2CO3Flux
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1361
_journal_paper_doi               10.1021/cg050605c
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'La O3 Rh'
_chemical_formula_sum            'La O3 Rh'
_chemical_formula_weight         289.82
_chemical_name_systematic
; 
 ? 
;
_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'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7005(12)
_cell_length_b                   7.8968(17)
_cell_length_c                   5.5242(12)
_cell_measurement_reflns_used    1549
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      32.212
_cell_measurement_theta_min      5.164
_cell_volume                     248.68(9)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.628 (Bruker, 2001)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4000
_diffrn_reflns_theta_full        32.52
_diffrn_reflns_theta_max         32.52
_diffrn_reflns_theta_min         4.50
_exptl_absorpt_coefficient_mu    23.303
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.327
_refine_diff_density_min         -1.890
_refine_diff_density_rms         0.366
_refine_ls_extinction_coef       0.0052(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0290
_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)+(0.0167P)²+3.1551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                425
_reflns_number_total             481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050605c_si.cif
_cod_data_source_block           LaRhO3_Pnma
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4511446
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, 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
La1 La 0.44296(8) 0.2500 0.51397(8) 0.00892(17) Uani 1 2 d S
Rh1 Rh 0.0000 0.0000 0.5000 0.00709(17) Uani 1 2 d S
O1 O 0.2022(7) 0.0475(6) 0.8030(7) 0.0096(8) Uani 1 1 d .
O2 O 0.0204(10) 0.2500 0.4082(11) 0.0093(11) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
La La -0.2871 2.4523 '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
O2 La1 O1 107.42(15) 6_656 4_556
O2 La1 O1 107.42(15) 6_656 6_657
O1 La1 O1 83.5(2) 4_556 6_657
O2 La1 O2 87.08(16) 6_656 .
O1 La1 O2 134.23(12) 4_556 .
O1 La1 O2 134.23(12) 6_657 .
O2 La1 O1 133.63(12) 6_656 7_565
O1 La1 O1 70.27(9) 4_556 7_565
O1 La1 O1 117.91(8) 6_657 7_565
O2 La1 O1 68.76(14) . 7_565
O2 La1 O1 133.63(12) 6_656 .
O1 La1 O1 117.91(8) 4_556 .
O1 La1 O1 70.27(9) 6_657 .
O2 La1 O1 68.76(14) . .
O1 La1 O1 74.41(19) 7_565 .
O2 La1 O1 68.88(10) 6_656 2_554
O1 La1 O1 158.86(10) 4_556 2_554
O1 La1 O1 78.14(15) 6_657 2_554
O2 La1 O1 66.91(10) . 2_554
O1 La1 O1 128.05(6) 7_565 2_554
O1 La1 O1 65.36(5) . 2_554
O2 La1 O1 68.88(10) 6_656 8_665
O1 La1 O1 78.14(15) 4_556 8_665
O1 La1 O1 158.86(10) 6_657 8_665
O2 La1 O1 66.91(10) . 8_665
O1 La1 O1 65.36(5) 7_565 8_665
O1 La1 O1 128.05(6) . 8_665
O1 La1 O1 117.39(18) 2_554 8_665
O2 La1 Rh1 97.05(11) 6_656 .
O1 La1 Rh1 154.84(10) 4_556 .
O1 La1 Rh1 94.87(11) 6_657 .
O2 La1 Rh1 39.55(4) . .
O1 La1 Rh1 88.74(9) 7_565 .
O1 La1 Rh1 39.94(9) . .
O1 La1 Rh1 39.36(8) 2_554 .
O1 La1 Rh1 106.20(9) 8_665 .
O2 La1 Rh1 97.05(11) 6_656 3_556
O1 La1 Rh1 94.87(10) 4_556 3_556
O1 La1 Rh1 154.84(10) 6_657 3_556
O2 La1 Rh1 39.55(4) . 3_556
O1 La1 Rh1 39.94(9) 7_565 3_556
O1 La1 Rh1 88.74(9) . 3_556
O1 La1 Rh1 106.20(9) 2_554 3_556
O1 La1 Rh1 39.36(8) 8_665 3_556
Rh1 La1 Rh1 76.013(19) . 3_556
O2 La1 Rh1 140.34(6) 6_656 4_556
O1 La1 Rh1 37.80(10) 4_556 4_556
O1 La1 Rh1 89.73(10) 6_657 4_556
O2 La1 Rh1 106.46(11) . 4_556
O1 La1 Rh1 37.78(9) 7_565 4_556
O1 La1 Rh1 85.56(9) . 4_556
O1 La1 Rh1 150.77(8) 2_554 4_556
O1 La1 Rh1 82.25(9) 8_665 4_556
Rh1 La1 Rh1 117.311(16) . 4_556
Rh1 La1 Rh1 74.499(11) 3_556 4_556
O2 La1 Rh1 140.34(6) 6_656 2
O1 La1 Rh1 89.73(10) 4_556 2
O1 La1 Rh1 37.80(10) 6_657 2
O2 La1 Rh1 106.46(11) . 2
O1 La1 Rh1 85.56(9) 7_565 2
O1 La1 Rh1 37.78(9) . 2
O1 La1 Rh1 82.25(9) 2_554 2
O1 La1 Rh1 150.77(9) 8_665 2
Rh1 La1 Rh1 74.499(11) . 2
Rh1 La1 Rh1 117.311(16) 3_556 2
Rh1 La1 Rh1 72.256(19) 4_556 2
O2 Rh1 O2 180.0 5_556 .
O2 Rh1 O1 89.9(2) 5_556 6_557
O2 Rh1 O1 90.1(2) . 6_557
O2 Rh1 O1 90.1(2) 5_556 2_554
O2 Rh1 O1 89.9(2) . 2_554
O1 Rh1 O1 180.0 6_557 2_554
O2 Rh1 O1 90.4(2) 5_556 .
O2 Rh1 O1 89.6(2) . .
O1 Rh1 O1 89.92(6) 6_557 .
O1 Rh1 O1 90.08(6) 2_554 .
O2 Rh1 O1 89.6(2) 5_556 5_556
O2 Rh1 O1 90.4(2) . 5_556
O1 Rh1 O1 90.08(6) 6_557 5_556
O1 Rh1 O1 89.92(6) 2_554 5_556
O1 Rh1 O1 180.0 . 5_556
O2 Rh1 La1 50.64(17) 5_556 5_556
O2 Rh1 La1 129.36(17) . 5_556
O1 Rh1 La1 58.24(13) 6_557 5_556
O1 Rh1 La1 121.76(13) 2_554 5_556
O1 Rh1 La1 124.79(12) . 5_556
O1 Rh1 La1 55.21(12) 5_556 5_556
O2 Rh1 La1 129.36(17) 5_556 .
O2 Rh1 La1 50.64(17) . .
O1 Rh1 La1 121.76(13) 6_557 .
O1 Rh1 La1 58.24(13) 2_554 .
O1 Rh1 La1 55.21(12) . .
O1 Rh1 La1 124.79(12) 5_556 .
La1 Rh1 La1 180.0 5_556 .
O2 Rh1 La1 68.56(17) 5_556 2_554
O2 Rh1 La1 111.44(17) . 2_554
O1 Rh1 La1 127.85(12) 6_557 2_554
O1 Rh1 La1 52.15(12) 2_554 2_554
O1 Rh1 La1 134.62(12) . 2_554
O1 Rh1 La1 45.38(12) 5_556 2_554
La1 Rh1 La1 72.190(12) 5_556 2_554
La1 Rh1 La1 107.810(12) . 2_554
O2 Rh1 La1 111.44(17) 5_556 6_557
O2 Rh1 La1 68.56(17) . 6_557
O1 Rh1 La1 52.15(12) 6_557 6_557
O1 Rh1 La1 127.85(12) 2_554 6_557
O1 Rh1 La1 45.38(12) . 6_557
O1 Rh1 La1 134.62(12) 5_556 6_557
La1 Rh1 La1 107.810(12) 5_556 6_557
La1 Rh1 La1 72.190(12) . 6_557
La1 Rh1 La1 180.0 2_554 6_557
O2 Rh1 La1 138.36(17) 5_556 6_556
O2 Rh1 La1 41.64(17) . 6_556
O1 Rh1 La1 104.60(12) 6_557 6_556
O1 Rh1 La1 75.40(12) 2_554 6_556
O1 Rh1 La1 127.67(12) . 6_556
O1 Rh1 La1 52.33(12) 5_556 6_556
La1 Rh1 La1 104.867(12) 5_556 6_556
La1 Rh1 La1 75.133(13) . 6_556
La1 Rh1 La1 71.865(16) 2_554 6_556
La1 Rh1 La1 108.135(17) 6_557 6_556
O2 Rh1 La1 41.64(17) 5_556 2
O2 Rh1 La1 138.36(17) . 2
O1 Rh1 La1 75.40(12) 6_557 2
O1 Rh1 La1 104.60(12) 2_554 2
O1 Rh1 La1 52.33(12) . 2
O1 Rh1 La1 127.67(12) 5_556 2
La1 Rh1 La1 75.133(12) 5_556 2
La1 Rh1 La1 104.867(13) . 2
La1 Rh1 La1 108.135(16) 2_554 2
La1 Rh1 La1 71.865(17) 6_557 2
La1 Rh1 La1 180.000(15) 6_556 2
Rh1 O1 Rh1 149.1(2) 2 .
Rh1 O1 La1 114.08(18) 2 6_557
Rh1 O1 La1 96.83(16) . 6_557
Rh1 O1 La1 90.07(15) 2 .
Rh1 O1 La1 84.84(14) . .
La1 O1 La1 99.86(16) 6_557 .
Rh1 O1 La1 82.41(14) 2 2
Rh1 O1 La1 91.16(15) . 2
La1 O1 La1 101.86(15) 6_557 2
La1 O1 La1 158.24(18) . 2
Rh1 O2 Rh1 150.5(3) 3_556 .
Rh1 O2 La1 103.50(17) 3_556 6_556
Rh1 O2 La1 103.50(17) . 6_556
Rh1 O2 La1 89.81(17) 3_556 .
Rh1 O2 La1 89.81(17) . .
La1 O2 La1 114.3(2) 6_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O2 2.374(6) 6_656
La1 O1 2.400(4) 4_556
La1 O1 2.400(4) 6_657
La1 O2 2.479(6) .
La1 O1 2.644(4) 7_565
La1 O1 2.644(4) .
La1 O1 2.750(4) 2_554
La1 O1 2.750(4) 8_665
La1 Rh1 3.2062(6) .
La1 Rh1 3.2062(6) 3_556
La1 Rh1 3.3484(6) 4_556
La1 Rh1 3.3484(6) 2
Rh1 O2 2.0416(16) 5_556
Rh1 O2 2.0416(17) .
Rh1 O1 2.051(4) 6_557
Rh1 O1 2.051(4) 2_554
Rh1 O1 2.067(4) .
Rh1 O1 2.067(4) 5_556
Rh1 La1 3.2062(6) 5_556
Rh1 La1 3.3484(6) 2_554
Rh1 La1 3.3484(6) 6_557
Rh1 La1 3.4734(7) 6_556
Rh1 La1 3.4734(7) 2
O1 Rh1 2.051(4) 2
O1 La1 2.400(4) 6_557
O1 La1 2.750(4) 2
O2 Rh1 2.0416(16) 3_556
O2 La1 2.374(6) 6_556
