#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:21:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179661 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/14/4511449.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_4511449
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         'O3 Rh Sm'
_chemical_formula_sum            'O3 Rh Sm'
_chemical_formula_weight         301.26
_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                   5.7566(3)
_cell_length_b                   7.7084(4)
_cell_length_c                   5.3231(3)
_cell_measurement_reflns_used    1564
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      33.096
_cell_measurement_theta_min      4.654
_cell_volume                     236.21(2)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0198
_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       -7
_diffrn_reflns_number            4334
_diffrn_reflns_theta_full        33.12
_diffrn_reflns_theta_max         33.12
_diffrn_reflns_theta_min         4.65
_exptl_absorpt_coefficient_mu    31.307
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.595
_refine_diff_density_min         -3.786
_refine_diff_density_rms         0.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0295
_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)+(0.0126P)²+8.0942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                447
_reflns_number_total             475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050605c_si.cif
_cod_data_source_block           SmRhO3_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               4511449
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
Sm1 Sm 0.42515(8) 0.2500 0.52380(8) 0.00838(12) Uani 1 2 d S
Rh1 Rh 0.0000 0.0000 0.5000 0.00752(15) Uani 1 2 d S
O1 O 0.1945(8) 0.0553(6) 0.8168(8) 0.0093(8) Uani 1 1 d .
O2 O 0.0372(12) 0.2500 0.3856(12) 0.0090(12) 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'
Sm Sm -0.1638 3.4418 '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 Sm1 O1 99.27(17) 6_656 4_556
O2 Sm1 O1 99.27(17) 6_656 6_657
O1 Sm1 O1 80.7(2) 4_556 6_657
O2 Sm1 O2 88.26(15) 6_656 .
O1 Sm1 O2 138.55(12) 4_556 .
O1 Sm1 O2 138.55(12) 6_657 .
O2 Sm1 O1 137.50(13) 6_656 7_565
O1 Sm1 O1 75.06(11) 4_556 7_565
O1 Sm1 O1 120.50(9) 6_657 7_565
O2 Sm1 O1 72.27(16) . 7_565
O2 Sm1 O1 137.50(13) 6_656 .
O1 Sm1 O1 120.50(9) 4_556 .
O1 Sm1 O1 75.06(11) 6_657 .
O2 Sm1 O1 72.27(16) . .
O1 Sm1 O1 72.5(2) 7_565 .
O2 Sm1 O1 71.32(12) 6_656 2_554
O1 Sm1 O1 152.62(11) 4_556 2_554
O1 Sm1 O1 75.80(17) 6_657 2_554
O2 Sm1 O1 68.18(11) . 2_554
O1 Sm1 O1 129.44(8) 7_565 2_554
O1 Sm1 O1 66.44(6) . 2_554
O2 Sm1 O1 71.32(12) 6_656 8_665
O1 Sm1 O1 75.80(17) 4_556 8_665
O1 Sm1 O1 152.62(11) 6_657 8_665
O2 Sm1 O1 68.18(11) . 8_665
O1 Sm1 O1 66.44(6) 7_565 8_665
O1 Sm1 O1 129.44(8) . 8_665
O1 Sm1 O1 122.18(19) 2_554 8_665
O2 Sm1 Rh1 100.59(13) 6_656 .
O1 Sm1 Rh1 160.03(11) 4_556 .
O1 Sm1 Rh1 98.03(12) 6_657 .
O2 Sm1 Rh1 40.68(5) . .
O1 Sm1 Rh1 88.85(10) 7_565 .
O1 Sm1 Rh1 41.33(10) . .
O1 Sm1 Rh1 40.63(9) 2_554 .
O1 Sm1 Rh1 108.86(10) 8_665 .
O2 Sm1 Rh1 100.59(13) 6_656 3_556
O1 Sm1 Rh1 98.03(12) 4_556 3_556
O1 Sm1 Rh1 160.03(11) 6_657 3_556
O2 Sm1 Rh1 40.68(5) . 3_556
O1 Sm1 Rh1 41.33(10) 7_565 3_556
O1 Sm1 Rh1 88.85(10) . 3_556
O1 Sm1 Rh1 108.86(9) 2_554 3_556
O1 Sm1 Rh1 40.63(9) 8_665 3_556
Rh1 Sm1 Rh1 76.359(11) . 3_556
O2 Sm1 Rh1 135.92(9) 6_656 4_556
O1 Sm1 Rh1 39.96(11) 4_556 4_556
O1 Sm1 Rh1 90.56(12) 6_657 4_556
O2 Sm1 Rh1 111.97(12) . 4_556
O1 Sm1 Rh1 39.74(10) 7_565 4_556
O1 Sm1 Rh1 86.57(10) . 4_556
O1 Sm1 Rh1 151.98(10) 2_554 4_556
O1 Sm1 Rh1 80.37(10) 8_665 4_556
Rh1 Sm1 Rh1 120.533(14) . 4_556
Rh1 Sm1 Rh1 76.503(7) 3_556 4_556
O2 Sm1 Rh1 135.92(9) 6_656 2
O1 Sm1 Rh1 90.56(12) 4_556 2
O1 Sm1 Rh1 39.96(11) 6_657 2
O2 Sm1 Rh1 111.97(12) . 2
O1 Sm1 Rh1 86.57(10) 7_565 2
O1 Sm1 Rh1 39.74(10) . 2
O1 Sm1 Rh1 80.37(10) 2_554 2
O1 Sm1 Rh1 151.98(10) 8_665 2
Rh1 Sm1 Rh1 76.503(7) . 2
Rh1 Sm1 Rh1 120.533(14) 3_556 2
Rh1 Sm1 Rh1 73.702(10) 4_556 2
O2 Rh1 O2 180.0 5_556 .
O2 Rh1 O1 88.0(2) 5_556 6_557
O2 Rh1 O1 92.0(2) . 6_557
O2 Rh1 O1 92.0(2) 5_556 2_554
O2 Rh1 O1 88.0(2) . 2_554
O1 Rh1 O1 180.0 6_557 2_554
O2 Rh1 O1 89.5(2) 5_556 5_556
O2 Rh1 O1 90.5(2) . 5_556
O1 Rh1 O1 88.07(8) 6_557 5_556
O1 Rh1 O1 91.93(8) 2_554 5_556
O2 Rh1 O1 90.5(2) 5_556 .
O2 Rh1 O1 89.5(2) . .
O1 Rh1 O1 91.93(8) 6_557 .
O1 Rh1 O1 88.07(8) 2_554 .
O1 Rh1 O1 180.0 5_556 .
O2 Rh1 Sm1 48.95(19) 5_556 5_556
O2 Rh1 Sm1 131.05(19) . 5_556
O1 Rh1 Sm1 58.39(14) 6_557 5_556
O1 Rh1 Sm1 121.61(14) 2_554 5_556
O1 Rh1 Sm1 54.17(13) 5_556 5_556
O1 Rh1 Sm1 125.83(13) . 5_556
O2 Rh1 Sm1 131.05(19) 5_556 .
O2 Rh1 Sm1 48.95(19) . .
O1 Rh1 Sm1 121.61(14) 6_557 .
O1 Rh1 Sm1 58.39(14) 2_554 .
O1 Rh1 Sm1 125.83(13) 5_556 .
O1 Rh1 Sm1 54.17(13) . .
Sm1 Rh1 Sm1 180.0 5_556 .
O2 Rh1 Sm1 108.56(17) 5_556 6_557
O2 Rh1 Sm1 71.44(17) . 6_557
O1 Rh1 Sm1 52.17(13) 6_557 6_557
O1 Rh1 Sm1 127.83(13) 2_554 6_557
O1 Rh1 Sm1 133.95(13) 5_556 6_557
O1 Rh1 Sm1 46.05(13) . 6_557
Sm1 Rh1 Sm1 107.307(9) 5_556 6_557
Sm1 Rh1 Sm1 72.693(9) . 6_557
O2 Rh1 Sm1 71.44(17) 5_556 2_554
O2 Rh1 Sm1 108.56(17) . 2_554
O1 Rh1 Sm1 127.83(13) 6_557 2_554
O1 Rh1 Sm1 52.17(13) 2_554 2_554
O1 Rh1 Sm1 46.05(13) 5_556 2_554
O1 Rh1 Sm1 133.95(13) . 2_554
Sm1 Rh1 Sm1 72.693(9) 5_556 2_554
Sm1 Rh1 Sm1 107.307(9) . 2_554
Sm1 Rh1 Sm1 180.0 6_557 2_554
O2 Rh1 Sm1 139.99(17) 5_556 6_556
O2 Rh1 Sm1 40.01(17) . 6_556
O1 Rh1 Sm1 99.35(13) 6_557 6_556
O1 Rh1 Sm1 80.65(13) 2_554 6_556
O1 Rh1 Sm1 51.88(14) 5_556 6_556
O1 Rh1 Sm1 128.12(14) . 6_556
Sm1 Rh1 Sm1 102.503(10) 5_556 6_556
Sm1 Rh1 Sm1 77.498(10) . 6_556
Sm1 Rh1 Sm1 106.774(5) 6_557 6_556
Sm1 Rh1 Sm1 73.226(5) 2_554 6_556
O2 Rh1 Sm1 40.01(17) 5_556 2
O2 Rh1 Sm1 139.99(17) . 2
O1 Rh1 Sm1 80.65(13) 6_557 2
O1 Rh1 Sm1 99.35(13) 2_554 2
O1 Rh1 Sm1 128.12(14) 5_556 2
O1 Rh1 Sm1 51.88(14) . 2
Sm1 Rh1 Sm1 77.497(10) 5_556 2
Sm1 Rh1 Sm1 102.502(10) . 2
Sm1 Rh1 Sm1 73.226(5) 6_557 2
Sm1 Rh1 Sm1 106.774(5) 2_554 2
Sm1 Rh1 Sm1 180.0 6_556 2
Rh1 O1 Rh1 143.8(2) 2 .
Rh1 O1 Sm1 122.2(2) 2 6_557
Rh1 O1 Sm1 94.00(17) . 6_557
Rh1 O1 Sm1 88.09(16) 2 .
Rh1 O1 Sm1 84.50(16) . .
Sm1 O1 Sm1 101.06(18) 6_557 .
Rh1 O1 Sm1 80.98(15) 2 2
Rh1 O1 Sm1 90.87(17) . 2
Sm1 O1 Sm1 104.20(17) 6_557 2
Sm1 O1 Sm1 154.58(19) . 2
Rh1 O2 Rh1 143.0(3) 3_556 .
Rh1 O2 Sm1 104.91(18) 3_556 6_556
Rh1 O2 Sm1 104.91(18) . 6_556
Rh1 O2 Sm1 90.37(19) 3_556 .
Rh1 O2 Sm1 90.37(19) . .
Sm1 O2 Sm1 124.7(3) 6_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O2 2.273(6) 6_656
Sm1 O1 2.319(5) 4_556
Sm1 O1 2.319(5) 6_657
Sm1 O2 2.351(7) .
Sm1 O1 2.539(5) 7_565
Sm1 O1 2.539(5) .
Sm1 O1 2.688(5) 2_554
Sm1 O1 2.688(5) 8_665
Sm1 Rh1 3.1176(4) .
Sm1 Rh1 3.1176(4) 3_556
Sm1 Rh1 3.2132(4) 4_556
Sm1 Rh1 3.2132(4) 2
Rh1 O2 2.032(2) 5_556
Rh1 O2 2.032(2) .
Rh1 O1 2.056(4) 6_557
Rh1 O1 2.056(4) 2_554
Rh1 O1 2.069(4) 5_556
Rh1 O1 2.069(4) .
Rh1 Sm1 3.1176(4) 5_556
Rh1 Sm1 3.2133(4) 6_557
Rh1 Sm1 3.2133(4) 2_554
Rh1 Sm1 3.4167(4) 6_556
Rh1 Sm1 3.4167(4) 2
O1 Rh1 2.056(4) 2
O1 Sm1 2.319(5) 6_557
O1 Sm1 2.688(5) 2
O2 Rh1 2.032(2) 3_556
O2 Sm1 2.273(6) 6_556
