#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:30:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179249 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/69/4316989.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_4316989
loop_
_publ_author_name
'Juan Diwu'
'Shuao Wang'
'Zuolei Liao'
'Peter C. Burns'
'Thomas E. Albrecht-Schmitt'
_publ_section_title
;
 Cerium(IV), Neptunium(IV), and Plutonium(IV) 1,2-Phenylenediphosphonates:
 Correlations and Differences between Early Transuranium Elements and
 Their Proposed Surrogates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10074
_journal_page_last               10080
_journal_paper_doi               10.1021/ic1015912
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         Ce[C6H4(PO3H)(PO3H2)][C6H4(PO3H)(PO3)].2H2O
_chemical_formula_sum            'C12 H12 Ce O14 P4'
_chemical_formula_weight         644.22
_chemical_melting_point          ?
_chemical_name_common            'Cerium 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                74.042(2)
_cell_angle_beta                 78.299(2)
_cell_angle_gamma                65.8090(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4667(12)
_cell_length_b                   10.0445(13)
_cell_length_c                   12.6712(16)
_cell_measurement_reflns_used    4951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      1.68
_cell_volume                     1051.1(2)
_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 0.900
_diffrn_measured_fraction_theta_max 0.900
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11492
_diffrn_reflns_theta_full        28.81
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.538
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.0004(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0409
_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)+(0.0358P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                4023
_reflns_number_total             4951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1015912_si_002_1.cif
_cod_data_source_block           CePhP2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'n/a' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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               4316989
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.68916(3) 0.54935(3) 0.50875(2) 0.00647(9) Uani 1 1 d . . .
P3 P 0.40683(14) 0.75802(14) 0.32013(10) 0.0080(3) Uani 1 1 d . . .
P2 P 1.01804(14) 0.50732(14) 0.31766(10) 0.0086(3) Uani 1 1 d . . .
P1 P 0.83728(15) 0.85080(14) 0.37733(11) 0.0105(3) Uani 1 1 d . . .
O4 O 0.8803(4) 0.4655(4) 0.3801(3) 0.0084(7) Uani 1 1 d . . .
O7 O 0.7076(4) 0.3162(4) 0.6211(3) 0.0099(7) Uani 1 1 d . . .
O5 O 0.8930(4) 0.4606(4) 0.6134(3) 0.0085(7) Uani 1 1 d . . .
O10 O 0.5838(4) 0.4415(3) 0.4153(3) 0.0082(7) Uani 1 1 d . . .
O8 O 0.5299(4) 0.7408(4) 0.3876(3) 0.0091(7) Uani 1 1 d . . .
O1 O 0.7939(4) 0.7327(4) 0.4614(3) 0.0095(7) Uani 1 1 d . . .
P4 P 0.58653(14) 0.38527(14) 0.31349(10) 0.0078(3) Uani 1 1 d . . .
O11 O 0.5658(4) 0.6423(4) 0.6636(3) 0.0097(7) Uani 1 1 d . . .
O1W O 1.0356(4) 0.1826(4) 0.2533(3) 0.0151(8) Uani 1 1 d . . .
O9 O 0.3095(4) 0.9271(4) 0.2808(3) 0.0115(7) Uani 1 1 d . . .
O2 O 0.9845(4) 0.8692(4) 0.3992(3) 0.0127(8) Uani 1 1 d . . .
O6 O 1.1278(4) 0.3813(4) 0.2566(3) 0.0113(7) Uani 1 1 d . . .
O12 O 0.7273(4) 0.2478(4) 0.2948(3) 0.0102(7) Uani 1 1 d . . .
O3 O 0.7053(4) 1.0056(4) 0.3782(3) 0.0145(8) Uani 1 1 d . . .
C8 C 0.5781(5) 0.5335(5) 0.1933(4) 0.0092(10) Uani 1 1 d . . .
C2 C 0.9450(6) 0.6746(6) 0.2141(4) 0.0125(11) Uani 1 1 d . . .
C9 C 0.6460(6) 0.4929(6) 0.0929(4) 0.0128(11) Uani 1 1 d . . .
H9A H 0.7007 0.3902 0.0911 0.015 Uiso 1 1 calc R . .
C1 C 0.8702(6) 0.8179(6) 0.2401(4) 0.0129(11) Uani 1 1 d . . .
C7 C 0.5008(5) 0.6866(5) 0.1966(4) 0.0107(10) Uani 1 1 d . . .
C12 C 0.4962(6) 0.7923(6) 0.0973(4) 0.0154(11) Uani 1 1 d . . .
H12A H 0.4475 0.8956 0.0985 0.018 Uiso 1 1 calc R . .
C11 C 0.5608(6) 0.7503(6) -0.0027(4) 0.0173(12) Uani 1 1 d . . .
H11A H 0.5540 0.8240 -0.0691 0.021 Uiso 1 1 calc R . .
C10 C 0.6350(6) 0.6006(6) -0.0049(4) 0.0168(11) Uani 1 1 d . . .
H10A H 0.6786 0.5710 -0.0732 0.020 Uiso 1 1 calc R . .
C6 C 0.8227(6) 0.9444(6) 0.1541(4) 0.0184(12) Uani 1 1 d . . .
H6A H 0.7731 1.0409 0.1706 0.022 Uiso 1 1 calc R . .
C3 C 0.9647(6) 0.6643(6) 0.1046(4) 0.0174(11) Uani 1 1 d . . .
H3A H 1.0126 0.5685 0.0868 0.021 Uiso 1 1 calc R . .
O2W O 0.4256(4) 1.1068(4) 0.2845(3) 0.0176(8) Uani 1 1 d . . .
C5 C 0.8471(6) 0.9304(7) 0.0449(5) 0.0228(13) Uani 1 1 d . . .
H5A H 0.8164 1.0170 -0.0126 0.027 Uiso 1 1 calc R . .
C4 C 0.9159(6) 0.7909(7) 0.0202(5) 0.0243(13) Uani 1 1 d . . .
H4A H 0.9301 0.7810 -0.0541 0.029 Uiso 1 1 calc R . .
H3 H 0.486(7) 1.075(7) 0.326(5) 0.029 Uiso 1 1 d . . .
H4 H 0.354(7) 1.209(7) 0.306(5) 0.029 Uiso 1 1 d . . .
H1 H 1.094(7) 0.087(7) 0.276(5) 0.029 Uiso 1 1 d . . .
H2 H 0.951(7) 0.197(7) 0.270(5) 0.029 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'
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'
Ce Ce -0.2486 2.6331 '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
_geom_angle_publ_flag
O4 Ce1 O5 82.15(11) . . ?
O4 Ce1 O8 95.29(12) . . ?
O5 Ce1 O8 149.16(11) . . ?
O4 Ce1 O11 159.00(11) . . ?
O5 Ce1 O11 79.10(11) . . ?
O8 Ce1 O11 95.95(12) . . ?
O4 Ce1 O1 78.70(11) . . ?
O5 Ce1 O1 74.51(11) . . ?
O8 Ce1 O1 74.85(11) . . ?
O11 Ce1 O1 87.20(11) . . ?
O4 Ce1 O7 97.11(11) . . ?
O5 Ce1 O7 70.41(11) . . ?
O8 Ce1 O7 140.05(11) . . ?
O11 Ce1 O7 85.47(11) . . ?
O1 Ce1 O7 144.91(11) . . ?
O4 Ce1 O10 76.52(11) . . ?
O5 Ce1 O10 135.13(11) . . ?
O8 Ce1 O10 72.64(11) . . ?
O11 Ce1 O10 123.88(11) . . ?
O1 Ce1 O10 136.61(11) . . ?
O7 Ce1 O10 73.64(11) . . ?
O4 Ce1 O10 141.43(11) . 2_666 ?
O5 Ce1 O10 124.45(11) . 2_666 ?
O8 Ce1 O10 75.28(11) . 2_666 ?
O11 Ce1 O10 59.06(10) . 2_666 ?
O1 Ce1 O10 131.46(11) . 2_666 ?
O7 Ce1 O10 71.41(10) . 2_666 ?
O10 Ce1 O10 64.94(12) . 2_666 ?
O4 Ce1 P4 169.52(8) . 2_666 ?
O5 Ce1 P4 100.65(8) . 2_666 ?
O8 Ce1 P4 87.43(8) . 2_666 ?
O11 Ce1 P4 29.15(8) . 2_666 ?
O1 Ce1 P4 111.77(8) . 2_666 ?
O7 Ce1 P4 74.61(8) . 2_666 ?
O10 Ce1 P4 94.73(8) . 2_666 ?
O10 Ce1 P4 30.09(7) 2_666 2_666 ?
O4 Ce1 Ce1 110.20(8) . 2_666 ?
O5 Ce1 Ce1 138.78(8) . 2_666 ?
O8 Ce1 Ce1 70.95(8) . 2_666 ?
O11 Ce1 Ce1 90.25(8) . 2_666 ?
O1 Ce1 Ce1 145.24(8) . 2_666 ?
O7 Ce1 Ce1 69.12(8) . 2_666 ?
O10 Ce1 Ce1 33.69(7) . 2_666 ?
O10 Ce1 Ce1 31.24(7) 2_666 2_666 ?
P4 Ce1 Ce1 61.14(2) 2_666 2_666 ?
O8 P3 O7 115.78(19) . 2_666 ?
O8 P3 O9 109.23(19) . . ?
O7 P3 O9 106.99(18) 2_666 . ?
O8 P3 C7 109.0(2) . . ?
O7 P3 C7 109.0(2) 2_666 . ?
O9 P3 C7 106.4(2) . . ?
O5 P2 O4 115.36(18) 2_766 . ?
O5 P2 O6 110.84(19) 2_766 . ?
O4 P2 O6 108.43(18) . . ?
O5 P2 C2 106.3(2) 2_766 . ?
O4 P2 C2 108.4(2) . . ?
O6 P2 C2 107.2(2) . . ?
O1 P1 O3 110.06(19) . . ?
O1 P1 O2 114.3(2) . . ?
O3 P1 O2 104.47(19) . . ?
O1 P1 C1 111.8(2) . . ?
O3 P1 C1 108.0(2) . . ?
O2 P1 C1 107.8(2) . . ?
P2 O4 Ce1 135.47(19) . . ?
P3 O7 Ce1 135.67(19) 2_666 . ?
P2 O5 Ce1 147.9(2) 2_766 . ?
P4 O10 Ce1 149.89(19) . . ?
P4 O10 Ce1 93.87(15) . 2_666 ?
Ce1 O10 Ce1 115.06(12) . 2_666 ?
P3 O8 Ce1 135.66(19) . . ?
P1 O1 Ce1 150.6(2) . . ?
O12 P4 O11 112.53(19) . 2_666 ?
O12 P4 O10 114.80(19) . . ?
O11 P4 O10 102.43(18) 2_666 . ?
O12 P4 C8 108.6(2) . . ?
O11 P4 C8 109.8(2) 2_666 . ?
O10 P4 C8 108.5(2) . . ?
O12 P4 Ce1 134.68(14) . 2_666 ?
O11 P4 Ce1 46.77(12) 2_666 2_666 ?
O10 P4 Ce1 56.04(12) . 2_666 ?
C8 P4 Ce1 116.31(16) . 2_666 ?
P4 O11 Ce1 104.08(16) 2_666 . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 P4 117.4(4) . . ?
C7 C8 P4 122.9(4) . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 P2 119.2(4) . . ?
C1 C2 P2 122.1(4) . . ?
C8 C9 C10 120.9(5) . . ?
C6 C1 C2 118.9(5) . . ?
C6 C1 P1 116.8(4) . . ?
C2 C1 P1 124.2(4) . . ?
C12 C7 C8 118.1(5) . . ?
C12 C7 P3 116.8(4) . . ?
C8 C7 P3 125.1(4) . . ?
C11 C12 C7 121.8(5) . . ?
C10 C11 C12 119.6(5) . . ?
C11 C10 C9 120.0(5) . . ?
C5 C6 C1 120.9(5) . . ?
C4 C3 C2 121.7(5) . . ?
C4 C5 C6 120.0(5) . . ?
C5 C4 C3 119.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O4 2.225(3) . ?
Ce1 O5 2.293(3) . ?
Ce1 O8 2.295(3) . ?
Ce1 O11 2.296(3) . ?
Ce1 O1 2.320(3) . ?
Ce1 O7 2.340(3) . ?
Ce1 O10 2.375(3) . ?
Ce1 O10 2.541(3) 2_666 ?
Ce1 P4 3.0563(13) 2_666 ?
Ce1 Ce1 4.1487(7) 2_666 ?
P3 O8 1.509(3) . ?
P3 O7 1.521(3) 2_666 ?
P3 O9 1.556(3) . ?
P3 C7 1.813(5) . ?
P2 O5 1.500(3) 2_766 ?
P2 O4 1.533(3) . ?
P2 O6 1.555(3) . ?
P2 C2 1.797(5) . ?
P1 O1 1.496(3) . ?
P1 O3 1.546(4) . ?
P1 O2 1.565(3) . ?
P1 C1 1.801(5) . ?
O7 P3 1.521(3) 2_666 ?
O5 P2 1.500(3) 2_766 ?
O10 P4 1.536(3) . ?
O10 Ce1 2.541(3) 2_666 ?
P4 O12 1.511(3) . ?
P4 O11 1.535(3) 2_666 ?
P4 C8 1.802(5) . ?
P4 Ce1 3.0563(13) 2_666 ?
O11 P4 1.535(3) 2_666 ?
C8 C9 1.392(7) . ?
C8 C7 1.415(7) . ?
C2 C3 1.388(7) . ?
C2 C1 1.418(7) . ?
C9 C10 1.393(7) . ?
C1 C6 1.405(7) . ?
C7 C12 1.400(7) . ?
C12 C11 1.388(7) . ?
C11 C10 1.380(7) . ?
C6 C5 1.392(8) . ?
C3 C4 1.396(8) . ?
C5 C4 1.376(8) . ?
