Nickel(II) uranium(IV) trisulfide
Ward, Matthew D.; Ibers, James A.; Acta Crystallographica Section E 70 (2014) i4–; doi:10.1107/S1600536813033680

data_2239179
_publ_section_title
;
 Nickel(II) uranium(IV) trisulfide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i4
_journal_paper_doi               10.1107/S1600536813033680
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Ni U S3'
_chemical_formula_structural     'Ni U S3'
_chemical_formula_sum            'Ni S3 U'
_chemical_formula_weight         392.92
_chemical_name_systematic
;
Nickel(II) uranium(IV) trisulfide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8924(3)
_cell_length_b                   8.7570(4)
_cell_length_c                   6.0758(2)
_cell_measurement_reflns_used    3973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.1815
_cell_measurement_theta_min      4.082
_cell_volume                     366.72(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    '<i>CrystalMaker</i> (Palmer, 2009)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 1.001
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7334
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.225
_diffrn_reflns_theta_min         4.082
_exptl_absorpt_coefficient_mu    50.683
_exptl_absorpt_correction_T_max  0.1082
_exptl_absorpt_correction_T_min  0.0933
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.117
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.079
_refine_diff_density_max         2.801
_refine_diff_density_min         -1.151
_refine_ls_extinction_coef       0.0039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2013 (Sheldrick, 2013)'
_refine_ls_goodness_of_fit_ref   1.356
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.356
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)+(0.0149Fo^2^)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0429
_reflns_number_gt                728
_reflns_number_total             748
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2789sup1.cf
_cod_data_source_block           I
_cod_database_code               2239179
_cod_database_fobs_code          2239179
_shelx_estimated_absorpt_t_min   0.093
_shelx_estimated_absorpt_t_max   0.108
_shelx_hkl_checksum              41103
_shelx_res_checksum              10083
_shelxl_version_number           2.013