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_4324225
_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         UCuOP
_chemical_formula_sum            'Cu O P U'
_chemical_formula_weight         348.54
_chemical_name_common            'uranium copper oxyphosphide'
_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                   3.7817(4)
_cell_length_b                   3.7817(4)
_cell_length_c                   8.2252(12)
_cell_measurement_reflns_used    1428
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      84.862
_cell_measurement_theta_min      14.69
_cell_volume                     117.63(2)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1400
_diffrn_reflns_theta_full        42.85
_diffrn_reflns_theta_max         42.85
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    78.079
_exptl_absorpt_correction_T_max  0.4860
_exptl_absorpt_correction_T_min  0.0461
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face-indexed (SADABS; Sheldrick, 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.840
_exptl_crystal_description       plate
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.0612
_exptl_crystal_size_mid          0.0492
_exptl_crystal_size_min          0.0072
_refine_diff_density_max         4.021
_refine_diff_density_min         -5.957
_refine_diff_density_rms         1.068
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0335
_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]/

   [\s^2^(Fo^2^)+(0.0360) Fo^2^ ]^2^

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                256
_reflns_number_total             296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101665g_si_001_2.cif
_cod_data_source_block           ucuop
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4324225