Bis(cyclooctatetraenyl)neptunium(IV)
De Ridder, D. J. A.; Rebizant, J.; Apostolidis, C.; Kanellakopulos, B.; Dornberger, E.; Acta Crystallographica Section C 52 (1996) 597–600; doi:10.1107/S0108270195013047

data_2004620
_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
;
 Bis(cyclooctatetraenyl)neptunium(IV)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              597
_journal_page_last               600
_journal_paper_doi               10.1107/S0108270195013047
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Np (C~8~H~8~)~2~]'
_chemical_formula_structural     'Np C16 H16'
_chemical_formula_sum            'C16 H16 Np'
_chemical_formula_weight         445.29
_chemical_name_common            neptunocene
_chemical_name_systematic
;
Bis(cyclooctatetraenyl)neptunium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'Text editor'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.85(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.124(4)
_cell_length_b                   8.687(3)
_cell_length_c                   10.6064(13)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      11.7
_cell_volume                     648.6(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1986)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  SDP
_computing_structure_solution    SDP
_diffrn_ambient_temperature      293(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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3913
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.985
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.280
_exptl_crystal_description       needle
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.990
_refine_ls_extinction_coef       1.21E-06(4)
_refine_ls_extinction_method     'Stout & Jensen, 1968'
_refine_ls_goodness_of_fit_all   0
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_hydrogen_treatment
'riding H atoms at 0.95\%A from their carrier atom, with U~iso~ = 1.3 U~eq~'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0
_refine_ls_restrained_S_obs      0
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.09
_refine_ls_shift/esd_mean        0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4*F^2^/[\s(I)^2^+(0.06*F^2^)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1408
_reflns_number_total             1884
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1077.cif
_cod_data_source_block           mv560
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=4*F^2^/[\s(I)^2^+(0.06*F^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=4*F^2^/[\s(I)^2^+(0.06*F^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Np C16 H16'
_cod_database_code               2004620
_cod_database_fobs_code          2004620