Syntheses, Crystal Structures, Transport Properties, and Theoretical Studies of Five Members of the MAn2Q5 Family: SrU2S5, BaU2Se5, PbU2S5, BaTh2S5, and BaU2Te5.
Prakash, Jai; Tarasenko, Mariya S.; Mesbah, Adel; Lebègue, Sébastien; Malliakas, Christos D.; Ibers, James A.; Inorganic chemistry 53 (2014) 11626–11632; doi:10.1021/ic501795w

data_4341280
_publ_section_title
;
 Syntheses, Crystal Structures, Transport Properties, and Theoretical
 Studies of Five Members of the MAn2Q5 Family: SrU2S5, BaU2Se5, PbU2S5,
 BaTh2S5, and BaU2Te5.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11626
_journal_page_last               11632
_journal_paper_doi               10.1021/ic501795w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Ba Se5 U2'
_chemical_formula_sum            'Ba Se5 U2'
_chemical_formula_weight         1008.20
_chemical_name_common            'barium diuranium selenide'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.5270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.76060(10)
_cell_length_b                   7.83160(10)
_cell_length_c                   12.2399(2)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.29
_cell_measurement_theta_min      2.32
_cell_volume                     839.74(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23641
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.472
_diffrn_reflns_theta_min         2.325
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    64.687
_exptl_absorpt_correction_T_max  0.1102
_exptl_absorpt_correction_T_min  0.0330
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SADABS; Sheldrick, 2008'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    7.975
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.061
_refine_diff_density_max         3.962
_refine_diff_density_min         -2.683
_refine_diff_density_rms         0.592
_refine_ls_extinction_coef       0.00145(8)
_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   1.486
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         3946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.486
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0204P)^2^] where P=(1.0000Fo^2^+0.0000Fc^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3835
_reflns_number_total             3946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501795w_si_001.cif
_cod_data_source_block           BaU2Se5
_cod_depositor_comments
;Adding full bibliography for 4341279--4341283.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4341280
_shelxl_version_number           2014-1
_shelx_res_checksum              22735
_shelx_hkl_checksum              29204