#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/51/4325185.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_4325185
loop_
_publ_author_name
'Juan Diwu'
'Shuao Wang'
'Justin J. Good'
'Victoria H. DiStefano'
'Thomas E. Albrecht-Schmitt'
_publ_section_title
;
 Deviation Between the Chemistry of Ce(IV) and Pu(IV) and Routes to
 Ordered and Disordered Heterobimetallic 4f/5f and 5f/5f Phosphonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4842
_journal_page_last               4850
_journal_paper_doi               10.1021/ic200006m
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         U[C6H4(PO3H)2]2.(1.5H2O)
_chemical_formula_sum            'C12 H8 O13.5 P4 U'
_chemical_formula_weight         730.09
_chemical_name_common            'Uranium 1,2-Phenyldiphosphonate'
_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                99.711(4)
_cell_angle_beta                 95.693(4)
_cell_angle_gamma                102.967(3)
_cell_formula_units_Z            2
_cell_length_a                   7.931(3)
_cell_length_b                   9.961(3)
_cell_length_c                   12.952(4)
_cell_measurement_reflns_used    3218
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.61
_cell_volume                     972.8(6)
_computing_cell_refinement       'SMART SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microdocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10921
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    8.743
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    2.493
_exptl_crystal_density_meas      ?
_exptl_crystal_description       acicular
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.008
_refine_diff_density_max         2.630
_refine_diff_density_min         -2.583
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4328
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0515P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                3218
_reflns_number_total             4328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200006m_si_002_6.cif
_cod_data_source_block           UPhP2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        972.7(5)
_cod_original_formula_sum        'C12 H8 O13.50 P4 U'
_cod_database_code               4325185
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 0.50143(5) 0.25209(4) 0.50652(3) 0.01229(11) Uani 1 1 d .
P4 P 0.5559(3) -0.0188(2) 0.29658(18) 0.0134(4) Uani 1 1 d .
P3 P 0.8318(3) 0.0943(2) 0.61729(18) 0.0131(4) Uani 1 1 d .
P2 P 0.2228(3) 0.4676(2) 0.61764(18) 0.0138(4) Uani 1 1 d .
P1 P 0.3497(3) 0.4107(2) 0.29440(18) 0.0147(5) Uani 1 1 d .
O4 O 0.2445(7) 0.3213(6) 0.5741(5) 0.0171(13) Uani 1 1 d .
O7 O 0.7892(8) 0.2211(6) 0.5773(5) 0.0169(13) Uani 1 1 d .
O1 O 0.3390(7) 0.3001(6) 0.3625(5) 0.0177(13) Uani 1 1 d .
O10 O 0.4603(7) 0.1395(6) 0.6453(5) 0.0172(13) Uani 1 1 d .
O11 O 0.5998(7) 0.1250(6) 0.3684(5) 0.0186(13) Uani 1 1 d .
O12 O 0.6975(8) -0.0193(7) 0.2197(5) 0.0198(14) Uani 1 1 d .
O2 O 0.1715(8) 0.3744(6) 0.2175(5) 0.0197(14) Uani 1 1 d .
O5 O 0.3078(8) 0.5789(6) 0.5612(5) 0.0179(13) Uani 1 1 d .
O6 O 0.0234(7) 0.4630(6) 0.6141(5) 0.0162(13) Uani 1 1 d U
O8 O 0.7197(8) -0.0461(6) 0.5589(5) 0.0197(14) Uani 1 1 d .
O9 O 1.0303(7) 0.0979(6) 0.6133(5) 0.0170(13) Uani 1 1 d .
O3 O 0.3921(8) 0.5592(6) 0.3569(5) 0.0201(14) Uani 1 1 d .
C2 C 0.3092(12) 0.5303(9) 0.7580(7) 0.0193(19) Uani 1 1 d .
C7 C 0.8086(11) 0.0992(9) 0.7569(7) 0.0165(18) Uani 1 1 d .
C1 C 0.5116(11) 0.4075(9) 0.2049(7) 0.0164(18) Uani 1 1 d .
C8 C 0.3527(11) -0.0558(8) 0.2089(7) 0.0143(17) Uani 1 1 d .
C3 C 0.1903(12) 0.5208(10) 0.8316(8) 0.023(2) Uani 1 1 d .
H3A H 0.0695 0.4801 0.8080 0.028 Uiso 1 1 calc R
C6 C 0.4599(13) 0.3562(10) 0.1003(8) 0.025(2) Uani 1 1 d .
H6A H 0.3396 0.3137 0.0762 0.030 Uiso 1 1 calc R
C9 C 0.3579(13) -0.0474(11) 0.1038(8) 0.027(2) Uani 1 1 d .
H9A H 0.4671 -0.0132 0.0813 0.032 Uiso 1 1 calc R
C11 C 0.9519(13) 0.1360(11) 0.9369(8) 0.028(2) Uani 1 1 d .
H11A H 1.0557 0.1658 0.9868 0.034 Uiso 1 1 calc R
C12 C 0.9603(12) 0.1413(9) 0.8308(8) 0.023(2) Uani 1 1 d .
H12A H 1.0702 0.1737 0.8084 0.027 Uiso 1 1 calc R
C4 C 0.2499(14) 0.5712(12) 0.9394(8) 0.034(3) Uani 1 1 d .
H4A H 0.1702 0.5602 0.9893 0.041 Uiso 1 1 calc R
C5 C 0.5767(16) 0.3631(12) 0.0262(9) 0.037(3) Uani 1 1 d .
H5A H 0.5371 0.3233 -0.0465 0.044 Uiso 1 1 calc R
C10 C 0.2065(14) -0.0878(13) 0.0304(9) 0.038(3) Uani 1 1 d .
H10A H 0.2125 -0.0821 -0.0417 0.045 Uiso 1 1 calc R
O2W O 0.9965(19) 0.2500(17) 0.4905(10) 0.042(6) Uani 0.53(3) 1 d PU
O1W O 0.9599(8) 0.2042(7) 0.3237(6) 0.0254(15) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O10 U1 O3 81.0(2) . 2_666
O10 U1 O11 113.3(2) . .
O3 U1 O11 139.2(2) 2_666 .
O10 U1 O1 139.9(2) . .
O3 U1 O1 114.3(2) 2_666 .
O11 U1 O1 80.0(2) . .
O10 U1 O8 73.7(2) . 2_656
O3 U1 O8 145.9(2) 2_666 2_656
O11 U1 O8 73.3(2) . 2_656
O1 U1 O8 74.8(2) . 2_656
O10 U1 O5 145.6(2) . 2_666
O3 U1 O5 73.6(2) 2_666 2_666
O11 U1 O5 75.0(2) . 2_666
O1 U1 O5 73.2(2) . 2_666
O8 U1 O5 138.0(2) 2_656 2_666
O10 U1 O7 72.62(19) . .
O3 U1 O7 75.8(2) 2_666 .
O11 U1 O7 73.1(2) . .
O1 U1 O7 145.3(2) . .
O8 U1 O7 116.5(2) 2_656 .
O5 U1 O7 78.8(2) 2_666 .
O10 U1 O4 76.3(2) . .
O3 U1 O4 73.1(2) 2_666 .
O11 U1 O4 145.8(2) . .
O1 U1 O4 73.8(2) . .
O8 U1 O4 78.8(2) 2_656 .
O5 U1 O4 116.57(19) 2_666 .
O7 U1 O4 138.7(2) . .
O10 P4 O11 114.2(4) 2_656 .
O10 P4 O12 111.8(3) 2_656 .
O11 P4 O12 107.9(4) . .
O10 P4 C8 105.5(4) 2_656 .
O11 P4 C8 113.2(4) . .
O12 P4 C8 103.9(4) . .
O8 P3 O7 114.6(4) . .
O8 P3 O9 109.8(3) . .
O7 P3 O9 109.6(3) . .
O8 P3 C7 105.6(4) . .
O7 P3 C7 112.8(4) . .
O9 P3 C7 103.9(4) . .
O5 P2 O4 114.0(4) . .
O5 P2 O6 109.7(3) . .
O4 P2 O6 109.5(3) . .
O5 P2 C2 106.4(4) . .
O4 P2 C2 113.3(4) . .
O6 P2 C2 103.3(4) . .
O3 P1 O1 113.8(4) . .
O3 P1 O2 111.6(3) . .
O1 P1 O2 107.8(3) . .
O3 P1 C1 105.9(4) . .
O1 P1 C1 113.8(4) . .
O2 P1 C1 103.4(4) . .
P2 O4 U1 129.1(3) . .
P3 O7 U1 128.8(3) . .
P1 O1 U1 139.4(3) . .
P4 O10 U1 156.9(4) 2_656 .
P4 O11 U1 141.2(4) . .
P2 O5 U1 167.2(4) . 2_666
P3 O8 U1 166.7(4) . 2_656
P1 O3 U1 160.2(4) . 2_666
C3 C2 C1 118.9(9) . 2_666
C3 C2 P2 118.0(7) . .
C1 C2 P2 123.1(7) 2_666 .
C8 C7 C12 119.3(8) 2_656 .
C8 C7 P3 122.6(7) 2_656 .
C12 C7 P3 118.0(7) . .
C6 C1 C2 119.3(8) . 2_666
C6 C1 P1 119.9(7) . .
C2 C1 P1 120.5(7) 2_666 .
C9 C8 C7 119.3(8) . 2_656
C9 C8 P4 118.8(7) . .
C7 C8 P4 121.9(6) 2_656 .
C4 C3 C2 120.0(9) . .
C1 C6 C5 122.5(9) . .
C8 C9 C10 121.4(9) . .
C10 C11 C12 120.0(9) 2_656 .
C11 C12 C7 120.6(9) . .
C5 C4 C3 120.4(9) 2_666 .
C4 C5 C6 118.8(10) 2_666 .
C11 C10 C9 119.4(10) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O10 2.287(6) .
U1 O3 2.290(6) 2_666
U1 O11 2.316(6) .
U1 O1 2.338(6) .
U1 O8 2.347(6) 2_656
U1 O5 2.348(6) 2_666
U1 O7 2.478(6) .
U1 O4 2.485(6) .
P4 O10 1.511(6) 2_656
P4 O11 1.517(6) .
P4 O12 1.573(6) .
P4 C8 1.803(8) .
P3 O8 1.507(6) .
P3 O7 1.534(6) .
P3 O9 1.573(6) .
P3 C7 1.829(9) .
P2 O5 1.501(6) .
P2 O4 1.525(6) .
P2 O6 1.568(6) .
P2 C2 1.828(10) .
P1 O3 1.508(6) .
P1 O1 1.517(6) .
P1 O2 1.578(6) .
P1 C1 1.815(9) .
O10 P4 1.511(6) 2_656
O5 U1 2.348(6) 2_666
O8 U1 2.347(6) 2_656
O3 U1 2.290(6) 2_666
C2 C3 1.406(13) .
C2 C1 1.416(12) 2_666
C7 C8 1.396(12) 2_656
C7 C12 1.396(12) .
C1 C6 1.352(13) .
C1 C2 1.416(12) 2_666
C8 C9 1.382(13) .
C8 C7 1.396(12) 2_656
C3 C4 1.397(14) .
C6 C5 1.397(14) .
C9 C10 1.391(14) .
C11 C10 1.376(14) 2_656
C11 C12 1.393(13) .
C4 C5 1.376(16) 2_666
C5 C4 1.376(15) 2_666
C10 C11 1.376(14) 2_656
