Symmetry and optical spectra: a "silent" 1 : 2 Np(V)-oxydiacetate complex.
Tian, Guoxin; Rao, Linfeng; Oliver, Allen; Chemical communications (Cambridge, England)  (2007) 4119–4121; doi:10.1039/b706825e

data_7102182
_publ_section_title
;
 Symmetry and optical spectra: a "silent" 1 : 2 Np(V)-oxydiacetate
 complex.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4119
_journal_page_last               4121
_journal_paper_doi               10.1039/b706825e
_journal_year                    2007
_chemical_formula_moiety         'C8 H8 O12 Np, Na3, 2(H2 O)'
_chemical_formula_sum            'C8 H16 Na3 Np O16'
_chemical_formula_weight         674.18
_chemical_name_systematic
;
?
;
_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                67.888(6)
_cell_angle_beta                 87.284(7)
_cell_angle_gamma                67.771(5)
_cell_formula_units_Z            1
_cell_length_a                   7.256(2)
_cell_length_b                   7.399(2)
_cell_length_c                   9.699(3)
_cell_measurement_reflns_used    2222
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.48
_cell_volume                     443.8(2)
_computing_cell_refinement       'SAINT v7.06 (Bruker AXS Inc, 2005)'
_computing_data_collection       'APEX-2 v1.0.27 (Bruker AXS Inc, 2005)'
_computing_data_reduction        'SAINT v7.06 (Bruker AXS Inc 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 36.23
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker, PLlatinum 200'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_radiation_monochromator  'channel-cut Si-<111> crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77500
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3040
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.010
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrik, 2005'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.687
_refine_diff_density_min         -2.478
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1766
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0067P)^2^+4.3565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                1766
_reflns_number_total             1766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706825e.txt
_cod_data_source_block           npoda
_cod_database_code               7102182