Dimeric dioxocations, (NpO~2~^+^)~2~, in the structure of bis(μ-2-fluorobenzoato-κ^2^<i>O</i>:<i>O</i>')di-μ-oxo-bis[(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')oxoneptunium(V)]
Grigoriev, Mikhail S.; Krot, Nikolai N.; Bessonov, Alexei A.; Suponitsky, Kyrill Yu.; Acta Crystallographica Section E 63 (2007) m561–m562; doi:10.1107/S1600536807002164

data_2212315
_publ_section_title
;Dimeric dioxocations, (NpO~2~^+^)~2~, in the structure of
 bis(\m-2-fluorobenzoato-\k^2^<i>O</i>:<i>O</i>')di-\m-oxo-bis[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')oxoneptunium(V)]
;
_journal_coeditor_code           NG2205
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m561
_journal_page_last               m562
_journal_paper_doi               10.1107/S1600536807002164
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Np2 (C7 H4 F O2)2 O4 (C10 H8 N2)2]'
_chemical_formula_moiety         'C34 H24 F2 N4 Np2 O8'
_chemical_formula_sum            'C34 H24 F2 N4 Np2 O8'
_chemical_formula_weight         1128.67
_chemical_name_systematic
;
bis(\m-2-fluorobenzoato-\k^2^O:O')di-\m-oxo-bis[(2,2'-bipyridine-
\k^2^N,N')oxoneptunium(V)]
;
_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                 97.6551(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3373(5)
_cell_length_b                   10.1342(6)
_cell_length_c                   17.5070(10)
_cell_measurement_reflns_used    5634
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.33
_cell_volume                     1641.85(16)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w and \f'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20861
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.364
_exptl_absorpt_correction_T_max  0.8019
_exptl_absorpt_correction_T_min  0.5190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.819
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0167P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0434
_reflns_number_gt                3900
_reflns_number_total             4784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2205.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212315
_cod_database_fobs_code          2212315