Tris(η^5^-cyclopentadienyl)phenolatoneptunium(IV)
De Ridder, D. J. A.; Apostolidis, C.; Rebizant, J.; Kanellakopulos, B.; Maier, R.; Acta Crystallographica Section C 52 (1996) 1436–1438; doi:10.1107/S0108270195014582

data_2005031
_publ_contact_author
;
     Dr. Dirk J.A. De Ridder
     European Commission
     Joint Research Centre
     Institute for Transuranium Elements
     Postfach 2340
     D-76125 Karlsruhe
     Germany
;
_publ_section_title
;
 Tris(\h^5^-cyclopentadienyl)phenolatoneptunium(IV)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1436
_journal_page_last               1438
_journal_paper_doi               10.1107/S0108270195014582
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C21 H20 Np O'
_chemical_formula_weight         525.37
_chemical_name_systematic
;
 Tris(\h^5^-cyclopentadienyl)phenolatoneptunium(IV)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.370(3)
_cell_length_b                   8.8948(14)
_cell_length_c                   23.441(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      4.9
_cell_volume                     1745.2(7)
_computing_cell_refinement       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Frenz, 1983)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4869
_diffrn_reflns_reduction_process perpendicular_monohr_Lp
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        4.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.956
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   ' \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    2.00
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.12
_refine_diff_density_min         -2.73
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.978
_refine_ls_goodness_of_fit_obs   0.979
_refine_ls_hydrogen_treatment
; H atoms: riding at 0.93 \%A from their carrier atom, with
U~iso~(H) = 1.2 U~eq~(C)
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_restrained_S_obs      0.979
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(Fo^2^) + (0.0637P)^2^ + 3.9101P] where P =
(Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.077
_refine_ls_wR_factor_obs         0.0765
_reflns_number_observed          2239
_reflns_number_total             2265
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1209.cif
_cod_data_source_block           mv611
_cod_original_sg_symbol_H-M      'P 212121'
_cod_database_code               2005031