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_7205292
_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(C20 H22 N2 Ni O4), H4 N2 O10 U'
_chemical_formula_sum            'C40 H48 N6 Ni2 O18 U'
_chemical_formula_weight         1256.29
_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                 99.2690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8255(8)
_cell_length_b                   6.7309(4)
_cell_length_c                   23.8617(15)
_cell_measurement_reflns_used    6264
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.196
_cell_measurement_theta_min      2.778
_cell_volume                     2191.5(2)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_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 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K CCD 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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11841
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    4.621
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G. Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.164
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4483
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0351P)^2^+0.0645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                3680
_reflns_number_total             4483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00332H.TXT
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7205292