#------------------------------------------------------------------------------
#$Date: 2017-07-27 01:34:31 +0300 (Thu, 27 Jul 2017) $
#$Revision: 199346 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/63/4126310.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_4126310
loop_
_publ_author_name
'Surbella, Robert G.'
'Ducati, Lucas Colucci'
'Pellegrini, Kristi L.'
'McNamara, Bruce K.'
'Autschbach, Jochen'
'Schwantes, Jon Michael'
'Cahill, Christopher L.'
_publ_section_title
;
 Transuranic Hybrid Materials: Crystallographic and Computational Metrics
 of Supramolecular Assembly.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b05689
_journal_year                    2017
_chemical_formula_moiety         '(C5 H6 N 1+)2, (Np O2 Cl4 2-)'
_chemical_formula_sum            'C10 H12 Cl4 N2 Np O2'
_chemical_formula_weight         571.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                78.003(2)
_cell_angle_beta                 71.909(2)
_cell_angle_gamma                75.712(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7161(6)
_cell_length_b                   10.2869(9)
_cell_length_c                   11.2740(9)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      49.629
_cell_measurement_theta_min      4.664
_cell_volume                     815.91(12)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture, Photon CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33886
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.645
_diffrn_reflns_theta_min         2.235
_diffrn_source                   'Silver microfocus'
_exptl_absorpt_coefficient_mu    7.698
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Krause et. al 2015'
_exptl_crystal_colour            Green-Yellow
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             526
_exptl_crystal_recrystallization_method 'Acidic (HCl) aqueous evaporation'
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.232
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         6244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0271P)²+0.0262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4145
_reflns_number_total             6244
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b05689_si_002.cif
_cod_data_source_block           Compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4126310
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.168
_shelx_estimated_absorpt_t_max   0.268
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Np1 Np 0.5000 0.5000 0.5000 0.03944(6) Uani 1 2 d S . P
Cl1 Cl 0.33355(16) 0.66795(12) 0.33828(10) 0.0595(3) Uani 1 1 d . . .
Cl2 Cl 0.17135(16) 0.46732(13) 0.65889(12) 0.0695(3) Uani 1 1 d . . .
O1 O 0.5032(4) 0.3624(3) 0.4292(3) 0.0553(7) Uani 1 1 d . . .
Np2 Np 1.0000 0.0000 0.0000 0.03888(5) Uani 1 2 d S . P
Cl3 Cl 0.67113(16) -0.05473(12) 0.14319(12) 0.0627(3) Uani 1 1 d . . .
Cl4 Cl 0.94983(17) 0.19745(11) 0.13142(11) 0.0629(3) Uani 1 1 d . . .
O2 O 1.1081(4) -0.1134(3) 0.1064(3) 0.0603(8) Uani 1 1 d . . .
N1 N 0.1760(7) 0.1477(6) 0.5841(5) 0.0890(15) Uani 1 1 d . . .
HN1 H 0.1696 0.1784 0.6510 0.107 Uiso 1 1 d R U .
C1 C 0.2592(7) 0.0168(6) 0.5698(5) 0.0714(14) Uani 1 1 d . . .
H1 H 0.3064 -0.0408 0.6327 0.086 Uiso 1 1 calc R U .
C2 C 0.2719(6) -0.0284(5) 0.4609(5) 0.0677(14) Uani 1 1 d . . .
H2 H 0.3295 -0.1171 0.4482 0.081 Uiso 1 1 calc R U .
C3 C 0.2002(7) 0.0568(6) 0.3726(5) 0.0674(14) Uani 1 1 d . . .
H3 H 0.2096 0.0273 0.2978 0.081 Uiso 1 1 calc R U .
C4 C 0.1142(7) 0.1855(6) 0.3921(5) 0.0653(12) Uani 1 1 d . . .
H4 H 0.0618 0.2436 0.3318 0.078 Uiso 1 1 calc R U .
C5 C 0.1050(7) 0.2280(5) 0.4960(5) 0.0633(12) Uani 1 1 d . . .
H5 H 0.0470 0.3168 0.5081 0.076 Uiso 1 1 calc R U .
N2 N 0.3447(5) 0.3466(4) -0.0629(4) 0.0594(10) Uani 1 1 d . . .
HN2 H 0.3483 0.3215 -0.1319 0.071 Uiso 1 1 d R U .
C6 C 0.2457(6) 0.4676(5) -0.0356(4) 0.0544(10) Uani 1 1 d . . .
H6 H 0.1830 0.5244 -0.0913 0.065 Uiso 1 1 calc R U .
C7 C 0.2367(6) 0.5076(5) 0.0738(5) 0.0611(13) Uani 1 1 d . . .
H7 H 0.1664 0.5914 0.0945 0.073 Uiso 1 1 calc R U .
C8 C 0.3318(7) 0.4240(6) 0.1532(4) 0.0648(13) Uani 1 1 d . . .
H8 H 0.3273 0.4505 0.2283 0.078 Uiso 1 1 calc R U .
C9 C 0.4346(7) 0.3002(5) 0.1216(5) 0.0614(11) Uani 1 1 d . . .
H9 H 0.5012 0.2425 0.1745 0.074 Uiso 1 1 calc R U .
C10 C 0.4373(6) 0.2638(5) 0.0127(5) 0.0594(11) Uani 1 1 d . . .
H10 H 0.5049 0.1799 -0.0091 0.071 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Np Np -6.9995 9.5876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 '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
O1 Np1 O1 180.0 2_666 .
O1 Np1 Cl1 89.90(10) 2_666 .
O1 Np1 Cl1 90.10(10) . .
O1 Np1 Cl1 90.10(10) 2_666 2_666
O1 Np1 Cl1 89.90(10) . 2_666
Cl1 Np1 Cl1 180.00(8) . 2_666
O1 Np1 Cl2 89.54(9) 2_666 2_666
O1 Np1 Cl2 90.46(9) . 2_666
Cl1 Np1 Cl2 89.41(4) . 2_666
Cl1 Np1 Cl2 90.59(4) 2_666 2_666
O1 Np1 Cl2 90.46(9) 2_666 .
O1 Np1 Cl2 89.54(9) . .
Cl1 Np1 Cl2 90.59(4) . .
Cl1 Np1 Cl2 89.41(4) 2_666 .
Cl2 Np1 Cl2 180.00(5) 2_666 .
O2 Np2 O2 180.0 2_755 .
O2 Np2 Cl4 89.98(10) 2_755 2_755
O2 Np2 Cl4 90.02(10) . 2_755
O2 Np2 Cl4 90.02(10) 2_755 .
O2 Np2 Cl4 89.98(10) . .
Cl4 Np2 Cl4 180.0 2_755 .
O2 Np2 Cl3 90.39(11) 2_755 .
O2 Np2 Cl3 89.61(11) . .
Cl4 Np2 Cl3 91.29(4) 2_755 .
Cl4 Np2 Cl3 88.71(4) . .
O2 Np2 Cl3 89.61(11) 2_755 2_755
O2 Np2 Cl3 90.39(11) . 2_755
Cl4 Np2 Cl3 88.71(4) 2_755 2_755
Cl4 Np2 Cl3 91.29(4) . 2_755
Cl3 Np2 Cl3 180.0 . 2_755
C5 N1 C1 120.5(5) . .
C5 N1 HN1 119.7 . .
C1 N1 HN1 119.8 . .
N1 C1 C2 118.6(5) . .
N1 C1 H1 120.7 . .
C2 C1 H1 120.7 . .
C3 C2 C1 119.3(5) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 120.2(5) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 119.9(5) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 N1 121.5(5) . .
C4 C5 H5 119.2 . .
N1 C5 H5 119.2 . .
C10 N2 C6 122.0(4) . .
C10 N2 HN2 118.9 . .
C6 N2 HN2 119.0 . .
N2 C6 C7 119.6(5) . .
N2 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C6 C7 C8 119.4(4) . .
C6 C7 H7 120.3 . .
C8 C7 H7 120.3 . .
C7 C8 C9 119.6(4) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C10 C9 C8 119.0(5) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
N2 C10 C9 120.4(4) . .
N2 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Np1 O1 1.756(2) 2_666
Np1 O1 1.756(2) .
Np1 Cl1 2.6473(12) .
Np1 Cl1 2.6473(12) 2_666
Np1 Cl2 2.6649(11) 2_666
Np1 Cl2 2.6649(11) .
Np2 O2 1.748(3) 2_755
Np2 O2 1.748(3) .
Np2 Cl4 2.6415(10) 2_755
Np2 Cl4 2.6415(10) .
Np2 Cl3 2.6731(11) .
Np2 Cl3 2.6731(11) 2_755
N1 C5 1.319(7) .
N1 C1 1.361(7) .
N1 HN1 0.8598 .
C1 C2 1.368(7) .
C1 H1 0.9300 .
C2 C3 1.344(7) .
C2 H2 0.9300 .
C3 C4 1.356(7) .
C3 H3 0.9300 .
C4 C5 1.309(7) .
C4 H4 0.9300 .
C5 H5 0.9300 .
N2 C10 1.319(6) .
N2 C6 1.331(6) .
N2 HN2 0.8597 .
C6 C7 1.357(7) .
C6 H6 0.9300 .
C7 C8 1.362(7) .
C7 H7 0.9300 .
C8 C9 1.376(7) .
C8 H8 0.9300 .
C9 C10 1.348(7) .
C9 H9 0.9300 .
C10 H10 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C5 N1 C1 C2 1.8(8)
N1 C1 C2 C3 -0.9(7)
C1 C2 C3 C4 -0.8(7)
C2 C3 C4 C5 1.7(8)
C3 C4 C5 N1 -0.8(8)
C1 N1 C5 C4 -1.0(8)
C10 N2 C6 C7 -0.8(7)
N2 C6 C7 C8 1.0(7)
C6 C7 C8 C9 -0.3(7)
C7 C8 C9 C10 -0.7(7)
C6 N2 C10 C9 -0.1(7)
C8 C9 C10 N2 0.9(7)
