Neptunium(III) copper(I) diselenide
Wells, Daniel M.; Skanthakumar, S.; Soderholm, L.; Ibers, James A.; Acta Crystallographica Section E 65 (2009) i14–; doi:10.1107/S160053680900395X

data_2221217
_publ_section_title
;
 Neptunium(III) copper(I) diselenide
;
_journal_coeditor_code           WM2219
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i14
_journal_paper_doi               10.1107/S160053680900395X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Np Cu Se2'
_chemical_formula_structural     'Np Cu Se2'
_chemical_formula_sum            'Cu Np Se2'
_chemical_formula_weight         458.46
_chemical_name_common            'Neptunium copper diselenide'
_chemical_name_systematic
;
Neptunium(III) copper(I) diselenide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6796(5)
_cell_length_b                   7.4384(6)
_cell_length_c                   7.1066(5)
_cell_measurement_reflns_used    4110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.73
_cell_measurement_theta_min      3.98
_cell_volume                     350.34(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6189
_diffrn_reflns_theta_full        33.90
_diffrn_reflns_theta_max         33.90
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    56.059
_exptl_absorpt_correction_T_max  0.2124
_exptl_absorpt_correction_T_min  0.0446
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(face indexed; SADABS; Sheldrick, 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.692
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.043
_refine_diff_density_max         2.429
_refine_diff_density_min         -4.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.346
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0312)Fo^2^]^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                1309
_reflns_number_total             1376
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2219.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221217
_cod_database_fobs_code          2221217