Complexation Studies of Iodides of Trivalent Uranium and Lanthanides (Ce and Nd) with 2,2'-Bipyridine in Anhydrous Pyridine Solutions
Christelle Rivière; Martine Nierlich; Michel Ephritikhine; Charles Madic; Inorganic Chemistry 40 (2001) 4428–4435; doi:10.1021/ic001411j

data_4320039
_publ_contact_author_address
;
      CEA/Saclay, SCM 
      B\^at. 125
      91191 Gif-sur-Yvette Cedex
      France
;
_publ_contact_author_email       nierlich@drecam.cea.fr
_publ_contact_author_fax         '01 69 08 66 40'
_publ_contact_author_name        ' Nierlich Martine'
_publ_contact_author_phone       '01 69 08 32 22'
_publ_section_title
;
 Complexation Studies of Iodides of Trivalent Uranium and Lanthanides (Ce
 and Nd) with 2,2'-Bipyridine in Anhydrous Pyridine Solutions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4428
_journal_page_last               4435
_journal_paper_doi               10.1021/ic001411j
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety
;
C25 H21 I3 N5 U1, 2(NC5H5)
;
_chemical_formula_sum            'C35 H31 I3 N7 U'
_chemical_formula_weight         1168.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.9840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2689(10)
_cell_length_b                   20.7290(10)
_cell_length_c                   14.1675(10)
_cell_measurement_reflns_used    13332
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      3
_cell_volume                     3502.9(4)
_computing_cell_refinement       'DENZO(Otwinowski& Minor,1997)'
_computing_data_collection       'DENZO(Otwinowski& Minor,1997)'
_computing_data_reduction        'DENZO(Otwinowski& Minor,1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick,1997)'
_computing_publication_material  'SHELXTL (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       '\f rotation scans with 2\%steps'
_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  0.1210
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13332
_diffrn_reflns_theta_max         20.76
_diffrn_reflns_theta_min         3.10
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    7.314
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.962
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3534
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.999
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_obs          0.0380
_refine_ls_shift/esd_max         0.044
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1018
_refine_ls_wR_factor_obs         0.0952
_reflns_number_observed          2798
_reflns_number_total             3574
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001411j_1.cif
_cod_data_source_block           U
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320039