#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:49:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179675 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/27/4512758.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_4512758
loop_
_publ_author_name
'Mei, Lei'
'Wang, Cong-zhi'
'Wang, Lin'
'Zhao, Yu-liang'
'Chai, Zhi-fang'
'Shi, Wei-qun'
_publ_section_title
;
 Halogen Bonded Three-Dimensional Uranyl--Organic Compounds with
 Unprecedented Halogen--Halogen Interactions and Structure Diversity upon
 Variation of Halogen Substitution
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1395
_journal_paper_doi               10.1021/cg501783d
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C8 H11 N O10 U'
_chemical_formula_weight         519.21
_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                103.284(5)
_cell_angle_beta                 98.966(5)
_cell_angle_gamma                114.334(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7370(4)
_cell_length_b                   8.7775(5)
_cell_length_c                   11.8091(7)
_cell_measurement_temperature    293(2)
_cell_volume                     682.20(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4645
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    11.945
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             476
_refine_diff_density_max         2.487
_refine_diff_density_min         -2.331
_refine_diff_density_rms         0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2380
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0477
_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/[σ²(Fo²)+(0.0699P)²+3.9028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                2070
_reflns_number_total             2380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501783d_si_002.cif
_cod_data_source_block           U_2-MH-6-MePCA
_cod_depositor_comments
'Adding full bibliography for 4512755--4512762.cif.'
_cod_original_cell_volume        682.20(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512758
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
U1 U 0.17655(7) 0.95870(7) 0.27495(4) 0.0210(2) Uani 1 1 d .
N1 N -0.2438(18) 0.7189(18) -0.0420(12) 0.028(3) Uani 1 1 d .
C4 C -0.225(2) 0.846(2) 0.0507(13) 0.025(3) Uani 1 1 d .
C6 C -0.592(2) 0.6114(18) -0.1136(12) 0.018(3) Uiso 1 1 d .
H6 H -0.7139 0.5332 -0.1699 0.021 Uiso 1 1 calc R
C7 C -0.428(3) 0.461(2) -0.2279(18) 0.048(5) Uani 1 1 d .
H7A H -0.3932 0.5092 -0.2909 0.072 Uiso 1 1 calc R
H7B H -0.5584 0.3620 -0.2590 0.072 Uiso 1 1 calc R
H7C H -0.3350 0.4216 -0.2001 0.072 Uiso 1 1 calc R
C3 C -0.402(2) 0.858(2) 0.0647(13) 0.023(3) Uani 1 1 d .
H3 H -0.3926 0.9452 0.1305 0.028 Uiso 1 1 calc R
O1 O 0.3314(17) 1.1784(16) 0.2889(11) 0.042(3) Uani 1 1 d .
O5 O -0.0496(14) 0.9533(14) 0.1229(9) 0.030(2) Uani 1 1 d .
O2 O 0.0206(17) 0.7439(15) 0.2677(12) 0.044(3) Uani 1 1 d .
O4 O -0.0222(16) 1.0634(17) 0.3750(10) 0.037(3) Uani 1 1 d .
H4A H 0.0529 1.1594 0.4371 0.055 Uiso 1 1 d R
H4B H -0.1003 0.9831 0.4013 0.055 Uiso 1 1 d R
C2 C -0.5744(19) 0.747(2) -0.0140(13) 0.025(3) Uani 1 1 d .
C5 C -0.423(2) 0.597(2) -0.1259(14) 0.028(3) Uani 1 1 d .
O3 O -0.9091(16) 0.6859(16) -0.0829(11) 0.042(3) Uani 1 1 d .
O6 O -0.7408(17) 0.8520(16) 0.1064(11) 0.042(3) Uani 1 1 d U
C1 C -0.754(2) 0.762(2) 0.0057(15) 0.032(4) Uani 1 1 d .
O1W O 0.724(2) 1.377(3) 0.4831(16) 0.092(6) Uani 1 1 d G
H1WA H 0.6722 1.2985 0.4132 0.137 Uiso 1 1 d G
H1WB H 0.7236 1.4716 0.4782 0.137 Uiso 1 1 d G
O7 O 0.4795(14) 0.9394(14) 0.3470(9) 0.028(2) Uani 1 1 d .
O8 O 0.2898(15) 1.0316(15) 0.4962(9) 0.031(2) Uani 1 1 d .
C8 C 0.553(2) 0.9748(19) 0.4578(13) 0.020(3) Uiso 1 1 d .
O2W O -0.036(2) 1.343(2) 0.3318(13) 0.052(3) Uani 1 1 d G
H2WA H -0.0863 1.3536 0.2668 0.079 Uiso 1 1 d G
H2WB H -0.0777 1.3815 0.3885 0.079 Uiso 1 1 d G
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
O2 U1 O1 177.2(5) . .
O2 U1 O5 92.4(5) . .
O1 U1 O5 88.5(5) . .
O2 U1 O6 90.7(5) . 1_655
O1 U1 O6 92.0(5) . 1_655
O5 U1 O6 78.3(4) . 1_655
O2 U1 O4 89.8(5) . .
O1 U1 O4 87.9(5) . .
O5 U1 O4 74.8(4) . .
O6 U1 O4 153.1(4) 1_655 .
O2 U1 O7 93.9(5) . .
O1 U1 O7 86.6(5) . .
O5 U1 O7 150.5(3) . .
O6 U1 O7 72.9(4) 1_655 .
O4 U1 O7 133.9(3) . .
O2 U1 O8 87.9(5) . .
O1 U1 O8 89.9(5) . .
O5 U1 O8 143.7(3) . .
O6 U1 O8 138.0(4) 1_655 .
O4 U1 O8 68.9(3) . .
O7 U1 O8 65.4(3) . .
C4 N1 C5 123.1(12) . .
O5 C4 N1 117.7(12) . .
O5 C4 C3 124.4(14) . .
N1 C4 C3 117.9(14) . .
C5 C6 C2 118.6(13) . .
C2 C3 C4 121.1(14) . .
C4 O5 U1 139.3(9) . .
C3 C2 C6 120.4(13) . .
C3 C2 C1 119.2(13) . .
C6 C2 C1 120.3(12) . .
N1 C5 C6 118.9(13) . .
N1 C5 C7 118.9(13) . .
C6 C5 C7 122.2(15) . .
C1 O6 U1 161.3(11) . 1_455
O6 C1 O3 123.8(14) . .
O6 C1 C2 117.8(15) . .
O3 C1 C2 118.4(13) . .
C8 O7 U1 120.8(8) . .
C8 O8 U1 119.0(8) 2_676 .
O7 C8 O8 125.2(12) . 2_676
O7 C8 C8 117.1(15) . 2_676
O8 C8 C8 117.7(16) 2_676 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.743(11) .
U1 O1 1.752(12) .
U1 O5 2.280(10) .
U1 O6 2.299(12) 1_655
U1 O4 2.416(10) .
U1 O7 2.453(9) .
U1 O8 2.462(10) .
N1 C4 1.31(2) .
N1 C5 1.38(2) .
C4 O5 1.296(18) .
C4 C3 1.439(19) .
C6 C5 1.387(19) .
C6 C2 1.413(19) .
C7 C5 1.48(2) .
C3 C2 1.312(19) .
C2 C1 1.499(19) .
O3 C1 1.267(19) .
O6 C1 1.228(18) .
O6 U1 2.299(12) 1_455
O7 C8 1.253(17) .
O8 C8 1.281(17) 2_676
C8 O8 1.281(17) 2_676
C8 C8 1.49(3) 2_676
