#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:07:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179652 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/05/4510579.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_4510579
loop_
_publ_author_name
'Cantos, Paula M.'
'Cahill, Christopher L.'
_publ_section_title
;
 A Family of UO22+--5-Nitro-1,3-dicarboxylate Hybrid Materials: Structural
 Variation As a Function of pH and Structure Directing Species
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3044
_journal_paper_doi               10.1021/cg500304d
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C8 H7 N O10 U'
_chemical_formula_weight         515.18
_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_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                106.698(2)
_cell_angle_beta                 103.200(2)
_cell_angle_gamma                90.842(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8201(13)
_cell_length_b                   8.1694(14)
_cell_length_c                   10.2669(18)
_cell_measurement_reflns_used    8830
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.053
_cell_measurement_theta_min      5.225
_cell_volume                     609.38(18)
_computing_cell_refinement       'SAINT (Bruker-AXS)'
_computing_data_collection       'SMART V5.05 (Bruker-AXS)'
_computing_data_reduction        'SAINT (Bruker-AXS)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013, G. Sheldrick (1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.913
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8754
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.174
_diffrn_reflns_theta_min         2.135
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.371
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G Sheldrick (1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.808
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0173P)²+0.1045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3180
_reflns_number_total             3299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg500304d_si_002.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
'Adding full bibliography for 4510579--4510582.cif.'
_cod_database_code               4510579
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
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
C1 C 0.6669(5) 0.1025(5) 0.7045(4) 0.0101(6) Uani 1 1 d . .
C2 C 0.7963(4) 0.1793(4) 0.8424(4) 0.0082(6) Uani 1 1 d . .
C3 C 0.7495(5) 0.3091(5) 0.9499(4) 0.0109(6) Uani 1 1 d . .
H3 H 0.6374 0.3477 0.9360 0.013 Uiso 1 1 calc R U
C4 C 0.8728(5) 0.3782(4) 1.0765(4) 0.0090(6) Uani 1 1 d . .
C5 C 1.0425(5) 0.3266(4) 1.0970(4) 0.0100(6) Uani 1 1 d . .
H1 H 1.1258 0.3754 1.1809 0.012 Uiso 1 1 calc R U
C6 C 1.0848(5) 0.2008(5) 0.9892(4) 0.0102(6) Uani 1 1 d . .
C7 C 0.9649(4) 0.1233(4) 0.8630(4) 0.0098(6) Uani 1 1 d . .
H2 H 0.9961 0.0361 0.7938 0.012 Uiso 1 1 calc R U
C8 C 0.8239(5) 0.5109(4) 1.1937(4) 0.0099(6) Uani 1 1 d . .
N1 N 1.2667(4) 0.1472(5) 1.0097(4) 0.0174(7) Uani 1 1 d . .
O1 O 0.6373(4) 0.6057(4) 1.4728(3) 0.0158(6) Uani 1 1 d . .
O2 O 0.8608(4) 0.9155(3) 1.3792(3) 0.0130(5) Uani 1 1 d . .
O3 O 0.6848(3) 0.5851(3) 1.1751(3) 0.0136(5) Uani 1 1 d . .
O4 O 0.9277(3) 0.5458(3) 1.3164(3) 0.0117(5) Uani 1 1 d . .
O5 O 0.9970(4) 0.7386(4) 1.6008(3) 0.0119(5) Uani 1 1 d . .
O6 O 0.7082(4) -0.0250(3) 0.6195(3) 0.0149(5) Uani 1 1 d . .
O7 O 0.5233(4) 0.1671(4) 0.6824(3) 0.0183(6) Uani 1 1 d . .
O8 O 1.2991(4) 0.0271(4) 0.9181(3) 0.0244(7) Uani 1 1 d . .
O9 O 1.3731(4) 0.2222(5) 1.1191(4) 0.0358(9) Uani 1 1 d . .
OW1 O 0.6561(4) 1.2249(4) 1.3678(4) 0.0258(7) Uani 1 1 d . .
U1 U 0.74527(2) 0.76327(2) 1.42514(2) 0.00760(5) Uani 1 1 d . .
H4 H 1.081(13) 0.772(12) 1.622(10) 0.10(4) Uiso 1 1 d . .
H5 H 1.006(7) 0.646(7) 1.639(6) 0.029(14) Uiso 1 1 d . .
H6 H 0.574(8) 1.185(8) 1.275(7) 0.048(18) Uiso 1 1 d . .
H7 H 0.616(8) 1.305(8) 1.411(6) 0.035(16) Uiso 1 1 d . .
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'
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'
H H 0.0000 0.0000 '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
O7 C1 O6 124.1(3) . .
O7 C1 C2 118.2(3) . .
O6 C1 C2 117.7(3) . .
C7 C2 C3 120.2(3) . .
C7 C2 C1 119.1(3) . .
C3 C2 C1 120.6(3) . .
C4 C3 C2 119.2(3) . .
C5 C4 C3 121.1(3) . .
C5 C4 C8 118.8(3) . .
C3 C4 C8 120.1(3) . .
C6 C5 C4 118.3(3) . .
C5 C6 C7 122.9(3) . .
C5 C6 N1 118.5(3) . .
C7 C6 N1 118.6(3) . .
C6 C7 C2 118.2(3) . .
O3 C8 O4 120.1(3) . .
O3 C8 C4 122.0(3) . .
O4 C8 C4 117.9(3) . .
O3 C8 U1 60.53(18) . .
O4 C8 U1 59.62(17) . .
C4 C8 U1 177.5(3) . .
O9 N1 O8 124.3(3) . .
O9 N1 C6 117.8(3) . .
O8 N1 C6 117.9(3) . .
C8 O3 U1 93.4(2) . .
C8 O4 U1 93.8(2) . .
C1 O6 U1 167.1(3) . 1_544
C1 O7 U1 163.0(3) . 2_667
O2 U1 O1 177.57(11) . .
O2 U1 O7 92.34(12) . 2_667
O1 U1 O7 89.98(13) . 2_667
O2 U1 O6 89.88(12) . 1_566
O1 U1 O6 91.09(12) . 1_566
O7 U1 O6 84.04(9) 2_667 1_566
O2 U1 O5 92.56(12) . .
O1 U1 O5 85.44(12) . .
O7 U1 O5 162.24(10) 2_667 .
O6 U1 O5 78.91(10) 1_566 .
O2 U1 O4 88.07(11) . .
O1 U1 O4 89.96(11) . .
O7 U1 O4 126.74(9) 2_667 .
O6 U1 O4 149.21(9) 1_566 .
O5 U1 O4 70.50(9) . .
O2 U1 O3 87.38(11) . .
O1 U1 O3 92.55(12) . .
O7 U1 O3 74.15(9) 2_667 .
O6 U1 O3 157.87(10) 1_566 .
O5 U1 O3 123.14(9) . .
O4 U1 O3 52.66(8) . .
O2 U1 C8 87.08(12) . .
O1 U1 C8 91.79(12) . .
O7 U1 C8 100.17(10) 2_667 .
O6 U1 C8 174.90(10) 1_566 .
O5 U1 C8 97.13(10) . .
O4 U1 C8 26.63(9) . .
O3 U1 C8 26.03(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O7 1.250(4) .
C1 O6 1.251(4) .
C1 C2 1.496(5) .
C2 C7 1.392(5) .
C2 C3 1.415(5) .
C3 C4 1.388(5) .
C4 C5 1.387(5) .
C4 C8 1.498(5) .
C5 C6 1.383(5) .
C6 C7 1.384(5) .
C6 N1 1.481(5) .
C8 O3 1.256(4) .
C8 O4 1.283(4) .
C8 U1 2.857(3) .
N1 O9 1.221(5) .
N1 O8 1.223(4) .
O1 U1 1.769(3) .
O2 U1 1.756(3) .
O3 U1 2.492(3) .
O4 U1 2.470(2) .
O5 U1 2.402(3) .
O6 U1 2.314(3) 1_544
O7 U1 2.300(3) 2_667
U1 O7 2.300(3) 2_667
U1 O6 2.314(3) 1_566
