Species Distribution and Coordination of Uranyl Chloro Complexes in Acetonitrile
Christoph Hennig; Kelly Servaes; Peter Nockemann; Kristof Van Hecke; Luc Van Meervelt; Johan Wouters; Linda Fluyt; Christiane Görller-Walrand; Rik Van Deun; Inorganic Chemistry 47 (2008) 2987–2993; doi:10.1021/ic7014435

data_4304077
_publ_section_title
;
Species Distribution and Coordination of Uranyl Chloro Complexes in
Acetonitrile
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2987
_journal_page_last               2993
_journal_paper_doi               10.1021/ic7014435
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C8 H12 Cl4 N4 O12 U4, 2(C2 H3 N)'
_chemical_formula_sum            'C12 H18 Cl4 N6 O12 U4'
_chemical_formula_weight         1532.24
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.164(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6388(5)
_cell_length_b                   14.8441(5)
_cell_length_c                   10.8521(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1618.83(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10232
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    20.332
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_refine_diff_density_max         4.184
_refine_diff_density_min         -3.680
_refine_diff_density_rms         0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0696P)^2^+62.3024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                2942
_reflns_number_total             3294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014435-file001.cif
_cod_data_source_block           wg158
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4304077