Structure, Properties, and Theoretical Electronic Structure of UCuOP and NpCuOP
Daniel M. Wells; Emilie Ringe; D. Kaczorowski; D. Gnida; G. André; Richard G. Haire; Donald E. Ellis; James A. Ibers; Inorganic Chemistry 50 (2011) 576–589; doi:10.1021/ic101665g

data_4324224
_publ_contact_author_address
;
Department of Chemistry
Northwestern University
Evanston, IL 60208-3113
;
_publ_contact_author_email       ibers@chem.northwestern.edu
_publ_contact_author_fax         '1 847 491 3976'
_publ_contact_author_name        'James A. Ibers'
_publ_contact_author_phone       '1 847 491 5449'
_publ_section_title
;
 Structure, Properties, and Theoretical Electronic Structure of UCuOP and
 NpCuOP
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              576
_journal_page_last               589
_journal_paper_doi               10.1021/ic101665g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         NpCuOP
_chemical_formula_sum            'Cu Np O P'
_chemical_formula_weight         347.51
_chemical_name_common            'neptunium copper oxyphosphide'
_chemical_name_systematic
;

 'copper neptunium oxide phosphide

;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_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            2
_cell_length_a                   3.7731(4)
_cell_length_b                   3.7731(4)
_cell_length_c                   8.1888(11)
_cell_measurement_reflns_used    2056
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.63
_cell_measurement_theta_min      4.98
_cell_volume                     116.58(2)
_computing_cell_refinement       'APEX II (Bruker, 2006)'
_computing_data_collection       'APEX II (Bruker, 2006)'
_computing_data_reduction        'APEX II (Bruker, 2006)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker Software, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       /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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1986
_diffrn_reflns_theta_full        33.63
_diffrn_reflns_theta_max         33.63
_diffrn_reflns_theta_min         4.98
_exptl_absorpt_coefficient_mu    53.737
_exptl_absorpt_correction_T_max  0.8157
_exptl_absorpt_correction_T_min  0.1097
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face-indexed (SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.900
_exptl_crystal_description       plate
_exptl_crystal_F_000             290
_exptl_crystal_size_max          0.1213
_exptl_crystal_size_mid          0.0194
_exptl_crystal_size_min          0.0018
_refine_diff_density_max         2.610
_refine_diff_density_min         -2.970
_refine_diff_density_rms         0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.000
_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+(0.0278P)^2^+0.0000sin\q/\l]

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

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                161
_reflns_number_total             168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101665g_si_001_1.cif
_cod_data_source_block           npcuop
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4324224