#------------------------------------------------------------------------------
#$Date: 2018-08-18 01:04:11 +0300 (Sat, 18 Aug 2018) $
#$Revision: 209889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/21/7122192.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_7122192
loop_
_publ_author_name
'Payne, Maurice K.'
'Pyrch, Mikaela'
'Jubinsky, Matthew'
'Basile, Madeline'
'Forbes, Tori'
_publ_section_title
;
 Impacts of oxo interactions within actinyl metal organic materials:
 Highlight on thermal expansion behaviour
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC05240A
_journal_year                    2018
_chemical_formula_sum            'C4 H6 N Np O6'
_chemical_formula_weight         401.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n'
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-29 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2246(8)
_cell_length_b                   9.7709(8)
_cell_length_c                   4.5380(4)
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      3.24
_cell_volume                     364.68(6)
_computing_cell_refinement       'APEX3 (Bruker, Madison, WI)'
_computing_data_collection       'APEX3 (Bruker, Madison, WI)'
_computing_data_reduction        'APEX3 (Bruker, Madison, WI)'
_computing_molecular_graphics    'CrystalMaker X'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            21137
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.248
_diffrn_reflns_theta_min         3.238
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    14.239
_exptl_absorpt_correction_T_max  0.1044
_exptl_absorpt_correction_T_min  0.0476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    3.653
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.682
_refine_diff_density_min         -2.614
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.297
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         772
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.277
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0187
_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)+(0.0103P)²+3.2347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                755
_reflns_number_total             772
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc05240a2.cif
_cod_data_source_block           MBTF_Np_UMON_59_a
_cod_database_code               7122192
_shelx_shelxl_version_number     2016/6
_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   0.280
_shelx_estimated_absorpt_t_max   0.600
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, 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 0.750000 0.250000 -0.01660(5) 0.00486(7) Uani 1 4 d S T P
O1 O 0.750000 0.3823(4) 0.5023(8) 0.0189(8) Uani 1 2 d S T P
O1' O 0.5286(5) 0.250000 -0.0133(9) 0.0251(10) Uani 1 2 d S T P
N1 N 0.750000 0.750000 0.3545(13) 0.0102(10) Uani 1 4 d S T P
H1A H 0.839589 0.750000 0.236845 0.012 Uiso 0.5 2 calc R U P
H1B H 0.660411 0.750000 0.236845 0.012 Uiso 0.5 2 calc R U P
C1 C 0.750000 0.4962(5) 0.3697(12) 0.0199(11) Uani 1 2 d S T P
C2 C 0.750000 0.6262(5) 0.5403(11) 0.0138(8) Uani 1 2 d S T P
H2A H 0.652817 0.628083 0.668930 0.017 Uiso 0.5 1 calc R U P
H2B H 0.847183 0.628083 0.668930 0.017 Uiso 0.5 1 calc R U P
O2 O 0.750000 0.5014(4) 0.0929(10) 0.0390(15) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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' 179.1(3) . 2_655
O1' Np1 O2 89.91(3) . .
O1' Np1 O2 89.91(3) 2_655 .
O1' Np1 O2 89.91(3) . 2_655
O1' Np1 O2 89.91(3) 2_655 2_655
O2 Np1 O2 157.1(2) . 2_655
O1' Np1 O1 90.41(11) . 2_654
O1' Np1 O1 90.41(11) 2_655 2_654
O2 Np1 O1 132.07(13) . 2_654
O2 Np1 O1 70.80(13) 2_655 2_654
O1' Np1 O1 90.41(11) . 1_554
O1' Np1 O1 90.41(11) 2_655 1_554
O2 Np1 O1 70.80(13) . 1_554
O2 Np1 O1 132.07(13) 2_655 1_554
O1 Np1 O1 61.27(16) 2_654 1_554
O1' Np1 O1 89.58(11) . 2_655
O1' Np1 O1 89.58(11) 2_655 2_655
O2 Np1 O1 107.34(13) . 2_655
O2 Np1 O1 49.79(13) 2_655 2_655
O1 Np1 O1 120.59(14) 2_654 2_655
O1 Np1 O1 178.14(8) 1_554 2_655
O1' Np1 O1 89.58(11) . .
O1' Np1 O1 89.58(11) 2_655 .
O2 Np1 O1 49.79(13) . .
O2 Np1 O1 107.34(13) 2_655 .
O1 Np1 O1 178.14(8) 2_654 .
O1 Np1 O1 120.59(14) 1_554 .
O1 Np1 O1 57.55(15) 2_655 .
O1' Np1 C1 89.72(7) . .
O1' Np1 C1 89.72(7) 2_655 .
O2 Np1 C1 24.64(14) . .
O2 Np1 C1 132.48(15) 2_655 .
O1 Np1 C1 156.72(13) 2_654 .
O1 Np1 C1 95.44(13) 1_554 .
O1 Np1 C1 82.69(13) 2_655 .
O1 Np1 C1 25.15(12) . .
O1' Np1 C1 89.72(7) . 2_655
O1' Np1 C1 89.72(7) 2_655 2_655
O2 Np1 C1 132.48(15) . 2_655
O2 Np1 C1 24.64(14) 2_655 2_655
O1 Np1 C1 95.44(13) 2_654 2_655
O1 Np1 C1 156.71(13) 1_554 2_655
O1 Np1 C1 25.15(12) 2_655 2_655
O1 Np1 C1 82.70(13) . 2_655
C1 Np1 C1 107.8(2) . 2_655
C1 O1 Np1 149.0(3) . 1_556
C1 O1 Np1 90.4(3) . .
Np1 O1 Np1 120.59(14) 1_556 .
C2 N1 C2 110.2(5) 2_665 .
C2 N1 H1A 109.6 2_665 .
C2 N1 H1A 109.6 . .
C2 N1 H1B 109.6 2_665 .
C2 N1 H1B 109.6 . .
H1A N1 H1B 108.1 . .
O2 C1 O1 120.7(5) . .
O2 C1 C2 119.1(5) . .
O1 C1 C2 120.3(5) . .
O2 C1 Np1 56.2(3) . .
O1 C1 Np1 64.5(3) . .
C2 C1 Np1 175.3(4) . .
N1 C2 C1 113.8(4) . .
N1 C2 H2A 108.8 . .
C1 C2 H2A 108.8 . .
N1 C2 H2B 108.8 . .
C1 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
C1 O2 Np1 99.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Np1 O1' 1.821(4) .
Np1 O1' 1.821(4) 2_655
Np1 O2 2.506(4) .
Np1 O2 2.506(4) 2_655
Np1 O1 2.538(3) 2_654
Np1 O1 2.538(3) 1_554
Np1 O1 2.686(4) 2_655
Np1 O1 2.686(4) .
Np1 C1 2.977(5) .
Np1 C1 2.977(5) 2_655
O1 C1 1.265(6) .
N1 C2 1.474(6) 2_665
N1 C2 1.474(6) .
N1 H1A 0.9100 .
N1 H1B 0.9100 .
C1 O2 1.257(7) .
C1 C2 1.487(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
