#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:56:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179354 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/51/4325182.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_4325182
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         (UO2)[C6H4(PO3H)2](H2O).H2O
_chemical_formula_sum            'C6 H6 O10 P2 U'
_chemical_formula_weight         538.08
_chemical_name_common            'Uranium 1,2-Phenyldiphosphonate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.0730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1781(7)
_cell_length_b                   7.2095(6)
_cell_length_c                   19.3227(15)
_cell_measurement_reflns_used    2745
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.11
_cell_volume                     1277.74(18)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14217
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    12.997
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.797
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0126
_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)+(0.0140P)²+2.7970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0325
_refine_ls_wR_factor_ref         0.0330
_reflns_number_gt                2745
_reflns_number_total             2905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200006m_si_002_3.cif
_cod_data_source_block           UO2PhP2-2
_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_database_code               4325182
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.734994(9) 0.377085(13) 0.100909(4) 0.00742(4) Uani 1 1 d .
P2 P 0.59883(7) 0.68988(9) 0.23389(3) 0.00819(12) Uani 1 1 d .
P1 P 0.58784(7) 0.30682(9) -0.07496(3) 0.00811(12) Uani 1 1 d .
O3 O 0.6933(2) 0.3763(3) -0.01953(9) 0.0122(4) Uani 1 1 d .
O4 O 0.5610(2) 0.6063(3) 0.07797(9) 0.0121(4) Uani 1 1 d .
O2 O 0.5988(2) 0.2025(3) 0.10646(9) 0.0129(4) Uani 1 1 d .
O6 O 0.8655(2) 0.2267(3) 0.19055(9) 0.0119(4) Uani 1 1 d .
O1 O 0.8708(2) 0.5485(3) 0.09050(9) 0.0145(4) Uani 1 1 d .
O9 O 0.9067(2) 0.1552(3) 0.05152(11) 0.0246(5) Uani 1 1 d .
O7 O 0.67105(19) 0.5130(3) 0.20931(9) 0.0110(4) Uani 1 1 d .
O8 O 0.6483(2) 0.8609(3) 0.18931(9) 0.0129(4) Uani 1 1 d .
O5 O 0.5703(2) 0.0899(3) -0.06132(10) 0.0125(4) Uani 1 1 d .
O1W O 0.8021(3) -0.1515(4) -0.01622(15) 0.0324(6) Uani 1 1 d .
C2 C 0.4034(3) 0.6780(4) 0.22177(13) 0.0090(5) Uani 1 1 d .
C1 C 0.6730(3) 0.3257(4) -0.15724(13) 0.0089(5) Uani 1 1 d .
C6 C 0.8250(3) 0.3299(4) -0.15488(13) 0.0121(5) Uani 1 1 d .
H6A H 0.8764 0.3330 -0.1114 0.015 Uiso 1 1 calc R
C3 C 0.3246(3) 0.6761(4) 0.28221(13) 0.0120(5) Uani 1 1 d .
H3A H 0.3752 0.6772 0.3260 0.014 Uiso 1 1 calc R
C5 C 0.9023(3) 0.3296(4) -0.21577(14) 0.0148(5) Uiso 1 1 d .
H5A H 1.0059 0.3308 -0.2137 0.018 Uiso 1 1 calc R
C4 C 0.1729(3) 0.6726(4) 0.27923(14) 0.0148(5) Uiso 1 1 d .
H4A H 0.1208 0.6717 0.3208 0.018 Uiso 1 1 calc R
H1 H 0.720(4) -0.105(5) -0.0367(18) 0.018 Uiso 1 1 d .
H2 H 0.780(4) -0.223(5) 0.001(2) 0.018 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'
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'
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
O1 U1 O2 176.90(8) . .
O1 U1 O4 87.94(8) . .
O2 U1 O4 92.02(8) . .
O1 U1 O6 93.66(8) . .
O2 U1 O6 88.24(7) . .
O4 U1 O6 143.09(6) . .
O1 U1 O3 88.82(7) . .
O2 U1 O3 88.19(7) . .
O4 U1 O3 74.15(6) . .
O6 U1 O3 142.70(6) . .
O1 U1 O7 90.54(8) . .
O2 U1 O7 92.40(7) . .
O4 U1 O7 71.90(6) . .
O6 U1 O7 71.21(6) . .
O3 U1 O7 146.04(6) . .
O1 U1 O9 86.92(9) . .
O2 U1 O9 91.40(9) . .
O4 U1 O9 146.22(7) . .
O6 U1 O9 70.60(7) . .
O3 U1 O9 72.39(7) . .
O7 U1 O9 141.47(6) . .
O6 P2 O7 111.60(10) 2_655 .
O6 P2 O8 109.48(10) 2_655 .
O7 P2 O8 110.30(11) . .
O6 P2 C2 108.34(11) 2_655 .
O7 P2 C2 111.25(11) . .
O8 P2 C2 105.69(11) . .
O4 P1 O3 116.74(11) 3_665 .
O4 P1 O5 108.56(11) 3_665 .
O3 P1 O5 105.95(10) . .
O4 P1 C1 110.93(11) 3_665 .
O3 P1 C1 108.35(11) . .
O5 P1 C1 105.63(11) . .
P1 O3 U1 141.79(11) . .
P1 O4 U1 156.85(12) 3_665 .
P2 O6 U1 152.50(11) 2_645 .
P2 O7 U1 137.45(10) . .
C3 C2 C1 118.9(2) . 3_665
C3 C2 P2 115.79(19) . .
C1 C2 P2 125.26(19) 3_665 .
C6 C1 C2 119.7(2) . 3_665
C6 C1 P1 115.99(18) . .
C2 C1 P1 124.17(19) 3_665 .
C1 C6 C5 120.7(2) . .
C4 C3 C2 120.9(2) . .
C4 C5 C6 119.6(3) 3_665 .
C5 C4 C3 120.2(3) 3_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.7721(19) .
U1 O2 1.7798(18) .
U1 O4 2.3296(18) .
U1 O6 2.3364(17) .
U1 O3 2.3448(18) .
U1 O7 2.4045(18) .
U1 O9 2.462(2) .
P2 O6 1.5084(18) 2_655
P2 O7 1.5209(19) .
P2 O8 1.5803(19) .
P2 C2 1.802(3) .
P1 O4 1.5018(19) 3_665
P1 O3 1.5033(19) .
P1 O5 1.5948(19) .
P1 C1 1.802(3) .
O4 P1 1.5018(19) 3_665
O6 P2 1.5084(18) 2_645
C2 C3 1.396(4) .
C2 C1 1.409(3) 3_665
C1 C6 1.394(3) .
C1 C2 1.409(3) 3_665
C6 C5 1.396(4) .
C3 C4 1.391(4) .
C5 C4 1.385(4) 3_665
C4 C5 1.385(4) 3_665
