A tetrameric neptunyl(v) cluster supported by a Schiff base ligand.
Copping, Roy; Mougel, Victor; Den Auwer, Christophe; Berthon, Claude; Moisy, Philippe; Mazzanti, Marinella; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10900–10902; doi:10.1039/c2dt31072d

data_7020246
_publ_section_title
;
 A tetrameric neptunyl(v) cluster supported by a Schiff base ligand.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10900
_journal_page_last               10902
_journal_paper_doi               10.1039/c2dt31072d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C84 H76 K2 Li2 N12 Np4 O16'
_chemical_formula_weight         2549.65
_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                 96.680(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.766(10)
_cell_length_b                   14.812(9)
_cell_length_c                   23.241(14)
_cell_measurement_reflns_used    5128
_cell_measurement_temperature    205(2)
_cell_measurement_theta_max      20.96
_cell_measurement_theta_min      4.82
_cell_volume                     5732(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      205(2)
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0906
_diffrn_reflns_av_sigmaI/netI    0.1713
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11300
_diffrn_reflns_theta_full        21.38
_diffrn_reflns_theta_max         21.38
_diffrn_reflns_theta_min         4.83
_exptl_absorpt_coefficient_mu    3.722
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.4955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 Bruker AXS Madison WI'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.450
_refine_diff_density_min         -3.997
_refine_diff_density_rms         0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         5533
_refine_ls_number_restraints     723
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.2208
_refine_ls_R_factor_gt           0.1446
_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^)+(0.1169P)^2^+724.3289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3153
_refine_ls_wR_factor_ref         0.3537
_reflns_number_gt                2936
_reflns_number_total             5533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31072d.cif
_cod_data_source_block           squeezed1
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7020246