Syntheses and crystal structures of the quaternary uranium lanthanide oxyselenides UYb2O2Se3 and U2Ln2O4Se3 (Ln=Pr, Sm, Gd)
Raw, Adam D.; Ibers, James A.; Journal of Solid State Chemistry 186 (2012) 177–181; doi:10.1016/j.jssc.2011.12.002

data_1563073
_publ_section_title
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 Syntheses and crystal structures of the quaternary uranium lanthanide
 oxyselenides UYb2O2Se3 and U2Ln2O4Se3 (Ln=Pr, Sm, Gd)
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              177
_journal_page_last               181
_journal_paper_doi               10.1016/j.jssc.2011.12.002
_journal_volume                  186
_journal_year                    2012
_chemical_formula_moiety         'U2 Pr2 O4 se3'
_chemical_formula_sum            'O4 Pr2 Se3 U2'
_chemical_formula_weight         1058.76
_chemical_name_common            'Uranium Praseodymium Oxyselenide'
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0466(3)
_cell_length_b                   14.9241(5)
_cell_length_c                   4.02350(10)
_cell_measurement_reflns_used    5829
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.73
_cell_volume                     423.13(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'SMART APEX CCD (Bruker 2003, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2009)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            5829
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    62.326
_exptl_absorpt_correction_T_max  0.1338
_exptl_absorpt_correction_T_min  0.0753
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed, SADABS (Sheldrick, 2008b)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.301
_refine_ls_extinction_coef       0.0054(3)
_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   1.919
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         538
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.909
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0195P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                538
_reflns_number_total             538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-186-177.cif
_cod_data_source_block           U2Pr2O4Se3
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               1563073