An ion pair formed by protonated Fe(cp*py)~2~ and the octanuclear cluster U~8~Cl~24~O~4~(cp*py)~2~ [cp*py is tetramethyl-5-(2-pyridyl)cyclopentadiene]
Moisan, Lionel; Le Borgne, Thierry; Thuéry, Pierre; Ephritikhine, Michel; Acta Crystallographica Section C 58 (2002) m98–m101; doi:10.1107/S0108270101020029

data_2012533
_publ_section_title
;
 An ion pair formed by protonated Fe(cp*py)~2~ and the octanuclear
 cluster U~8~Cl~24~O~4~(cp*py)~2~ [cp*py is
 tetramethyl-5-(2-pyridyl)cyclopentadiene]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m98
_journal_page_last               m101
_journal_paper_doi               10.1107/S0108270101020029
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Fe (C14 H17 N) (C14 H16 N)]2 [U8 Cl24 O4 (C14 H16 N)2] , 4C H2 Cl2'
_chemical_formula_moiety
'2C28 H33 Fe N2 + , C28 H32 Cl24 N2 O4 U8 2- , 4C H2 Cl2'
_chemical_formula_sum            'C88 H106 Cl32 Fe2 N6 O4 U8'
_chemical_formula_weight         4462.13
_chemical_name_systematic
;
bis[1,1',2,2',3,3',4,4'-octamethyl-5-(2-pyridinio)-5'-(2-pyridyl)ferrocene]
di-\m~3~-chloro-hexadeca-\m~2~-chloro-hexachlorodi-\m~4~-oxo-di-\m~3~-oxo-
bis[(\h^5^,\kN)-1,2,3,4-tetramethyl-5-(2-pyridyl)cyclopentadienyl]
octauranium(IV) dichloromethane tetrasolvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                61.128(3)
_cell_angle_beta                 70.648(2)
_cell_angle_gamma                83.316(3)
_cell_formula_units_Z            1
_cell_length_a                   14.3894(8)
_cell_length_b                   15.9758(7)
_cell_length_c                   16.0646(9)
_cell_measurement_reflns_used    20837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.95
_cell_volume                     3047.0(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL and PARST97 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full .922
_diffrn_measured_fraction_theta_max .922
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .057
_diffrn_reflns_av_sigmaI/netI    .081
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20837
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    11.566
_exptl_absorpt_correction_T_max  .176
_exptl_absorpt_correction_T_min  .082
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 2000)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         10693
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          .069
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0201P)^2^+11.4271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .088
_refine_ls_wR_factor_ref         .097
_reflns_number_gt                7972
_reflns_number_total             10693
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1004.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-10-20

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_sg_symbol_H-M      P-1
_cod_database_code               2012533
_cod_database_fobs_code          2012533