Structural, Electronic, and Magnetic Properties of UFeS3 and UFeSe3
Geng Bang Jin; Emilie Ringe; Gary J. Long; Fernande Grandjean; Moulay T. Sougrati; Eun Sang Choi; Daniel M. Wells; Mahalingam Balasubramanian; James A. Ibers; Inorganic Chemistry 49 (2010) 10455–10467; doi:10.1021/ic101474e

data_4317027
_publ_section_title
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 Structural, Electronic, and Magnetic Properties of UFeS3 and UFeSe3
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10455
_journal_page_last               10467
_journal_paper_doi               10.1021/ic101474e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'U Fe Se3'
_chemical_formula_sum            'Fe Se3 U'
_chemical_formula_weight         530.76
_chemical_name_common            'Uranium iron selenide'
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c 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                   3.9457(8)
_cell_length_b                   12.214(3)
_cell_length_c                   9.1209(19)
_cell_measurement_reflns_used    2604
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      3.34
_cell_volume                     439.56(17)
_computing_cell_refinement       'APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_collection       'SMART version 5.054 (Bruker, 2000)'
_computing_data_reduction        'SAINT version 7.23a (Bruker, 2005)'
_computing_molecular_graphics    'CrystalMaker for Windows ver. 2.0.6 (2008)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2604
_diffrn_reflns_theta_full        28.64
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    64.717
_exptl_absorpt_correction_T_max  0.2344
_exptl_absorpt_correction_T_min  0.0160
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'faces indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.024
_refine_diff_density_max         2.433
_refine_diff_density_min         -3.048
_refine_diff_density_rms         0.549
_refine_ls_extinction_coef       0.0007(2)
_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   1.706
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.706
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0263
_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 

 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 

   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0256P)^2^+0.0000sin\q/\l] 

 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                316
_reflns_number_total             334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101474e_si_002_1.cif
_cod_data_source_block           UFeSe3
_cod_depositor_comments
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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 
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_cod_original_cell_volume        439.58(16)
_cod_database_code               4317027