Bis(nitrate)diaquauranyl(vi) synthon to generate [1 × 2 + 1 × 1] and [1 × 1 + 1 × 1] co-crystalized 3d⋯5f self-assemblies
Bhattacharya, Sagarika; Mondal, Suraj; Sasmal, Sujit; Sparkes, Hazel A.; Howard, Judith A. K.; Nayak, Malabika; Mohanta, Sasankasekhar; CrystEngComm 13 (2011) 1029–; doi:10.1039/c0ce00332h

data_7205294
_publ_section_title
;
 Bis(nitrate)diaquauranyl(vi) synthon to generate [1 \\times 2 + 1
 \\times 1] and [1 \\times 1 + 1 \\times 1] co-crystalized 3d&#x22EF;5f
 self-assemblies
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              1029
_journal_paper_doi               10.1039/c0ce00332h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '2(C24 H22 N2 Ni O4), H4 N2 O10 U'
_chemical_formula_sum            'C48 H48 N6 Ni2 O18 U'
_chemical_formula_weight         1352.37
_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           SHELXL-97
_cell_angle_alpha                70.475(3)
_cell_angle_beta                 88.426(2)
_cell_angle_gamma                77.801(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5289(3)
_cell_length_b                   11.6487(4)
_cell_length_c                   11.8174(4)
_cell_measurement_reflns_used    8387
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.611
_cell_measurement_theta_min      2.567
_cell_volume                     1207.05(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8885
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    4.202
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4246
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                4038
_reflns_number_total             4246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00332H.TXT
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205294