#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:14:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179445 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/42/4334274.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4334274
loop_
_publ_author_name
'David L. Clark'
'Steven D. Conradson'
'Robert J. Donohoe'
'Pamela L. Gordon'
'D. Webster Keogh'
'Phillip D. Palmer'
'Brian L. Scott'
'C. Drew Tait'
_publ_section_title
;
 Chemical Speciation of Neptunium(VI) under Strongly Alkaline Conditions.
 Structure, Composition, and Oxo Ligand Exchange
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3547
_journal_page_last               3555
_journal_paper_doi               10.1021/ic3020139
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'see text'
_chemical_formula_moiety         '3(Np O6), 2(Co N6), O'
_chemical_formula_sum            'Co2 N12 Np3 O19'
_chemical_formula_weight         1301.13
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 120.17(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.344(4)
_cell_length_b                   12.177(3)
_cell_length_c                   15.273(5)
_cell_measurement_temperature    203(2)
_cell_volume                     2788.7(14)
_computing_cell_refinement       'XSCANS 2.10b (Siemens, 1994)'
_computing_data_collection       'XSCANS 2.10b (Siemens, 1994)'
_computing_data_reduction        'XSCANS 2.10b (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL PC 5.10 (Bruker, 1996)'
_computing_publication_material  'SHELXTL PC 5.10 (Bruker, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_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_limit_h_max       20
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2998
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    12.332
_exptl_absorpt_correction_T_max  0.23
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.099
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    none
_refine_ls_number_constraints    0
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0359
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0348P)²+19.4218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0811
_reflns_number_total             2456
_cod_data_source_file            ic3020139_si_001.cif
_cod_data_source_block           xr156
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+19.4218P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+19.4218P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2788.7(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4334274
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Np1 Np Uani 0.50000 0.13889 0.25000 1.000 0.0128
O1 O Uani 0.50000 -0.00812 0.25000 1.000 0.0284
O2 O Uani 0.50000 0.28579 0.25000 1.000 0.0263
O3 O Uani 0.52947 0.13203 0.12219 1.000 0.0220
O4 O Uani 0.35046 0.14100 0.13877 1.000 0.0235
Np2 Np Uani 0.00000 0.00000 0.00000 1.000 0.0148
O5 O Uani 0.11579 0.00854 0.03134 1.000 0.0239
O6 O Uani 0.05006 -0.03696 0.16393 1.000 0.0283
O7 O Uani 0.00958 0.17880 0.03047 1.000 0.0327
Np3 Np Uani 0.25000 0.25000 0.50000 1.000 0.0148
O8 O Uani 0.14644 0.26022 0.50022 1.000 0.0258
O9 O Uani 0.18623 0.18503 0.34364 1.000 0.0265
O10 O Uani 0.22695 0.42329 0.43851 1.000 0.0234
Co Co Uani 0.20764 0.39676 0.15012 1.000 0.0133
N1 N Uani 0.29466 0.30524 0.26484 1.000 0.0211
N2 N Uani 0.17531 0.27058 0.05723 1.000 0.0211
N3 N Uani 0.11233 0.36148 0.18096 1.000 0.0227
N4 N Uani 0.24027 0.52778 0.23730 1.000 0.0217
N5 N Uani 0.12230 0.49086 0.03772 1.000 0.0208
N6 N Uani 0.30679 0.42944 0.12470 1.000 0.0188
O11 O Uani 0.00000 0.13576 0.25000 1.000 0.0354
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Np Np -11.4937 4.1493 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Np1 O2 180.00 . . yes
O1 Np1 O3 87.88 . . yes
O1 Np1 O4 90.65 . . yes
O1 Np1 O3 87.88 . 2_655 yes
O1 Np1 O4 90.65 . 2_655 yes
O2 Np1 O3 92.12 . . yes
O2 Np1 O4 89.35 . . yes
O2 Np1 O3 92.12 . 2_655 yes
O2 Np1 O4 89.35 . 2_655 yes
O3 Np1 O4 91.34 . . yes
O3 Np1 O3 175.75 . 2_655 yes
O3 Np1 O4 88.71 . 2_655 yes
O3 Np1 O4 88.71 2_655 . yes
O4 Np1 O4 178.71 . 2_655 yes
O3 Np1 O4 91.34 2_655 2_655 yes
O5 Np2 O6 87.76 . . yes
O5 Np2 O7 86.11 . . yes
O5 Np2 O5 180.00 . 3_555 yes
O5 Np2 O6 92.24 . 3_555 yes
O5 Np2 O7 93.89 . 3_555 yes
O6 Np2 O7 90.95 . . yes
O5 Np2 O6 92.24 3_555 . yes
O6 Np2 O6 180.00 . 3_555 yes
O6 Np2 O7 89.05 . 3_555 yes
O5 Np2 O7 93.89 3_555 . yes
O6 Np2 O7 89.05 3_555 . yes
O7 Np2 O7 180.00 . 3_555 yes
O5 Np2 O6 87.76 3_555 3_555 yes
O5 Np2 O7 86.11 3_555 3_555 yes
O6 Np2 O7 90.95 3_555 3_555 yes
O8 Np3 O9 93.94 . . yes
O8 Np3 O10 88.17 . . yes
O8 Np3 O8 180.00 . 7_556 yes
O8 Np3 O9 86.06 . 7_556 yes
O8 Np3 O10 91.83 . 7_556 yes
O9 Np3 O10 89.84 . . yes
O8 Np3 O9 86.06 7_556 . yes
O9 Np3 O9 180.00 . 7_556 yes
O9 Np3 O10 90.16 . 7_556 yes
O8 Np3 O10 91.83 7_556 . yes
O9 Np3 O10 90.16 7_556 . yes
O10 Np3 O10 180.00 . 7_556 yes
O8 Np3 O9 93.94 7_556 7_556 yes
O8 Np3 O10 88.17 7_556 7_556 yes
O9 Np3 O10 89.84 7_556 7_556 yes
N1 Co N2 90.73 . . yes
N1 Co N3 91.35 . . yes
N1 Co N4 91.46 . . yes
N1 Co N5 178.71 . . yes
N1 Co N6 86.33 . . yes
N2 Co N3 91.87 . . yes
N2 Co N4 176.87 . . yes
N2 Co N5 90.50 . . yes
N2 Co N6 88.66 . . yes
N3 Co N4 90.32 . . yes
N3 Co N5 88.97 . . yes
N3 Co N6 177.63 . . yes
N4 Co N5 87.30 . . yes
N4 Co N6 89.25 . . yes
N5 Co N6 93.34 . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Np1 O1 1.7901(6) . yes
Np1 O2 1.7888(6) . yes
Np1 O3 2.2542 . yes
Np1 O4 2.2770 . yes
Np1 O3 2.2542 2_655 yes
Np1 O4 2.2770 2_655 yes
Np2 O5 1.8185 . yes
Np2 O6 2.2450 . yes
Np2 O7 2.2151 . yes
Np2 O5 1.8185 3_555 yes
Np2 O6 2.2450 3_555 yes
Np2 O7 2.2151 3_555 yes
Np3 O8 1.8021 . yes
Np3 O9 2.2130 . yes
Np3 O10 2.2621 . yes
Np3 O8 1.8021 7_556 yes
Np3 O9 2.2130 7_556 yes
Np3 O10 2.2621 7_556 yes
Co N1 1.9829 . yes
Co N2 1.9719 . yes
Co N3 1.9803 . yes
Co N4 1.9701 . yes
Co N5 1.9740 . yes
Co N6 1.9843 . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Np2 O8 4.0599 2_555 no
Np2 O8 4.0599 4_554 no
Np3 N1 4.0925 7_556 no
Np3 N5 4.0592 4_565 no
Np3 N5 4.0592 6_545 no
Np3 N1 4.0925 . no
O1 N3 3.0812 6_545 no
O1 O3 2.8261 . no
O1 O4 2.9123 . no
O1 O3 2.8261 2_655 no
O1 O4 2.9123 2_655 no
O1 N3 3.0812 5_545 no
O2 O6 2.8788 6_555 no
O2 O3 2.9292 2_655 no
O2 O3 2.9292 . no
O2 O4 2.8797 . no
O2 O4 2.8797 2_655 no
O2 O6 2.8788 5_555 no
O3 O2 2.9292 . no
O3 O1 2.8261 . no
O3 O7 3.1006 7_555 no
O3 O4 3.1679 2_655 no
O3 N5 3.0495 5_545 no
O3 N5 2.9447 7_555 no
O4 N1 3.2430 . no
O4 O1 2.9123 . no
O4 O2 2.8797 . no
O4 N2 3.0767 . no
O4 O3 3.1679 2_655 no
O4 O10 2.9379 6_545 no
O4 N2 2.9959 7_555 no
O5 O7 2.7690 . no
O5 O6 2.9438 3_555 no
O5 O6 2.8334 . no
O5 O7 2.9597 3_555 no
O5 O10 2.7325 6_545 no
O5 N4 3.1475 6_545 no
O6 O7 3.1799 . no
O6 O11 2.8377 . no
O6 O11 2.8377 2_555 no
O6 O5 2.8334 . no
O6 N1 3.0305 6_545 no
O6 N4 3.2569 6_545 no
O6 N6 2.9491 6_545 no
O6 O2 2.8788 5_445 no
O6 O5 2.9438 3_555 no
O6 O7 3.1275 3_555 no
O6 O2 2.8788 6_545 no
O7 O5 2.7690 . no
O7 O5 2.9597 3_555 no
O7 O6 3.1275 3_555 no
O7 O3 3.1006 7_555 no
O7 O6 3.1799 . no
O7 N2 2.9151 . no
O7 N3 3.0479 . no
O7 O8 2.6926 2_555 no
O8 O9 2.9483 . no
O8 O10 2.8467 . no
O8 Np2 4.0599 2_555 no
O8 O7 2.6926 2_555 no
O8 Np2 4.0599 4_555 no
O8 N5 3.1515 4_565 no
O8 O9 2.7564 7_556 no
O8 O10 2.9370 7_556 no
O9 O8 2.9483 . no
O9 O10 3.1602 . no
O9 O11 2.8627 . no
O9 N1 3.0664 . no
O9 N3 3.0384 . no
O9 O11 2.8627 2_555 no
O9 N4 2.8989 6_545 no
O9 N6 3.1426 6_545 no
O9 O8 2.7564 7_556 no
O9 O10 3.1689 7_556 no
O10 O8 2.8467 . no
O10 O9 3.1602 . no
O10 N5 3.0737 4_565 no
O10 N6 3.0434 4_565 no
O10 O4 2.9378 6_555 no
O10 O5 2.7325 6_555 no
O10 O8 2.9370 7_556 no
O10 O9 3.1689 7_556 no
O11 O9 2.8627 . no
O11 O6 2.8377 2_555 no
O11 O6 2.8377 . no
O11 O9 2.8627 2_555 no
N1 Np3 4.0925 . no
N1 O4 3.2430 . no
N1 N6 2.7139 . no
N1 O6 3.0305 6_555 no
N1 Np3 4.0925 . no
N1 N3 2.8352 . no
N1 O9 3.0664 . no
N1 N2 2.8142 . no
N1 N4 2.8304 . no
N2 O4 3.0767 . no
N2 N6 2.7644 . no
N2 O4 2.9959 7_555 no
N2 N3 2.8398 . no
N2 O7 2.9151 . no
N2 N1 2.8142 . no
N2 N5 2.8024 . no
N3 O7 3.0479 . no
N3 N5 2.7710 . no
N3 O1 3.0812 5_455 no
N3 O1 3.0812 6_555 no
N3 N1 2.8352 . no
N3 N2 2.8398 . no
N3 O9 3.0384 . no
N3 N4 2.8011 . no
N4 N1 2.8304 . no
N4 N3 2.8011 . no
N4 O9 2.8989 6_555 no
N4 N6 2.7779 . no
N4 O5 3.1475 6_555 no
N4 N5 2.7223 . no
N4 O6 3.2569 6_555 no
N5 N2 2.8024 . no
N5 N3 2.7710 . no
N5 O10 3.0737 4_564 no
N5 O3 3.0495 5_455 no
N5 Np3 4.0592 6_555 no
N5 O3 2.9447 7_555 no
N5 N4 2.7223 . no
N5 N6 2.8793 . no
N5 Np3 4.0592 4_564 no
N5 O8 3.1515 4_564 no
N6 O10 3.0434 4_564 no
N6 O6 2.9491 6_555 no
N6 O9 3.1426 6_555 no
N6 N1 2.7139 . no
N6 N2 2.7644 . no
N6 N4 2.7779 . no
N6 N5 2.8793 . no
