Crystal Growth and Single-Crystal Structures ofRERhO3(RE= La, Pr, Nd, Sm, Eu, Tb) Orthorhodites from a K2CO3Flux
Macquart, René B.; Smith, Mark D.; zur Loye, Hans-Conrad; Crystal Growth & Design 6 (2006) 1361–; doi:10.1021/cg050605c

data_4511453
_publ_section_title
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 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 &amp; Design'
_journal_page_first              1361
_journal_paper_doi               10.1021/cg050605c
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'O3 Pr Rh'
_chemical_formula_sum            'O3 Pr Rh'
_chemical_formula_weight         291.82
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n 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                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4167(2)
_cell_length_b                   5.7405(2)
_cell_length_c                   7.8032(3)
_cell_measurement_reflns_used    2294
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      36.240
_cell_measurement_theta_min      4.580
_cell_volume                     242.637(15)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5218
_diffrn_reflns_theta_full        36.34
_diffrn_reflns_theta_max         36.34
_diffrn_reflns_theta_min         4.58
_exptl_absorpt_coefficient_mu    26.356
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.497
_refine_diff_density_min         -2.088
_refine_diff_density_rms         0.359
_refine_ls_extinction_coef       0.0067(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+1.8150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0446
_reflns_number_gt                577
_reflns_number_total             618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050605c_si.cif
_cod_data_source_block           PrRhO3_Pbnm
_cod_depositor_comments
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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 
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_cod_database_code               4511453