Synthesis and Molecular Structure of a Plutonium(IV) Coordination Complex: [Pu(NO3)2{2,6-[(C6H5)2P(O)CH2]2C5H3NO}2](NO3)2.1.5H2O.0.5MeOH
Evelyn M. Bond; Eileen N. Duesler; Robert T. Paine; Mary P. Neu; John H. Matonic; Brian L. Scott; Inorganic Chemistry 39 (2000) 4152–4155; doi:10.1021/ic000146z

data_4321306
_publ_section_title
;
 Synthesis and Molecular Structure of a Plutonium(IV) Coordination
 Complex: [Pu(NO3)2{2,6-[(C6H5)2P(O)CH2]2C5H3NO}2](NO3)2.1.5H2O.0.5MeOH
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4152
_journal_page_last               4155
_journal_paper_doi               10.1021/ic000146z
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C62.5 H58.5 N6 O20 P4 Pu'
_chemical_formula_weight         1579.53
_chemical_name_common
;
?
;
_chemical_name_systematic
; 
? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.640(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1011(9)
_cell_length_b                   18.2873(9)
_cell_length_c                   21.507(1)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     7118.5(6)
_computing_cell_refinement       'SAINT 4.05  (Bruker, 1996)'
_computing_data_collection       'SMART 4.210 (Bruker, 1996)'
_computing_data_reduction        'SAINT 4.05  (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Bruker-P4/CCD
_diffrn_measurement_method       '\w and \f scans'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25691
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_type   'empirical (SADABS, Sheldrick, 1996)'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3158
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.172
_refine_ls_goodness_of_fit_obs   1.216
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         9880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_restrained_S_obs      1.216
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_obs          0.0368
_refine_ls_shift/esd_max         -0.483
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+12.5164P] where P=(Fo^2^+2Fc^2^)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1039
_refine_ls_wR_factor_obs         0.0978
_reflns_number_observed          8274
_reflns_number_total             9880
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000146z.cif
_cod_data_source_block           punopopo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        7118.6(6)
_cod_original_formula_sum        'C62.50 H58.50 N6 O20 P4 Pu'
_cod_database_code               4321306