Lithium(I) hexaamminecobalt(III) tetrakis(malonato-κ^2^<i>O</i>,<i>O</i>'')plutonate(IV) pentahydrate
Grigoriev, Mikhail S.; Krot, Nikolai N.; Bessonov, Alexei A.; Lyssenko, Konstantin A.; Acta Crystallographica Section E 62 (2006) m2889–m2890; doi:10.1107/S1600536806041328

data_2211137
_publ_section_title
;
 Lithium(I) hexaamminecobalt(III)
 tetrakis(malonato-\k^2^<i>O</i>,<i>O</i>'')plutonate(IV) pentahydrate
;
_journal_coeditor_code           NG2119
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2889
_journal_page_last               m2890
_journal_paper_doi               10.1107/S1600536806041328
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Li [Co (N H3)6] [Pu (C3 H2 O4)4] , 5H2 O'
_chemical_formula_moiety
'Li + , N6 H18 Co 3+ , C12 H8 O16 Pu 4- , 5H2 O'
_chemical_formula_sum            'C12 H36 Co Li N6 O21 Pu'
_chemical_formula_weight         905.39
_chemical_name_systematic
;
Lithium hexaamminecobalt tetrakis(malonato-\k^2^O,O'')plutonium(IV)
pentahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                88.940(5)
_cell_angle_beta                 89.014(4)
_cell_angle_gamma                72.403(5)
_cell_formula_units_Z            2
_cell_length_a                   7.0547(17)
_cell_length_b                   11.229(3)
_cell_length_c                   18.518(4)
_cell_measurement_reflns_used    13943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.18
_cell_volume                     1398.0(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.1018
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13943
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.029
_exptl_absorpt_correction_T_max  0.7095
_exptl_absorpt_correction_T_min  0.5579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.875
_refine_diff_density_min         -4.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0526
_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 w = 1/[\s^2^(Fo^2^)+(0.0591P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                5084
_reflns_number_total             6677
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2119.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2211137
_cod_database_fobs_code          2211137