#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:53:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179398 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/95/4329536.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_4329536
loop_
_publ_author_name
'Juan Diwu'
'Daniel J. Grant'
'Shuao Wang'
'Laura Gagliardi'
'Thomas E. Albrecht-Schmitt'
_publ_section_title
;
 Periodic Trends in Lanthanide and Actinide Phosphonates: Discontinuity
 between Plutonium and Americium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6906
_journal_page_last               6915
_journal_paper_doi               10.1021/ic300742p
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         NaCe[CH2(PO3)2](H2O)
_chemical_formula_sum            'C H2 Ce Na O7 P2'
_chemical_formula_weight         351.08
_chemical_name_common            'sodium cerium methylenediphosphonate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.703(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7566(13)
_cell_length_b                   15.145(3)
_cell_length_c                   6.7636(13)
_cell_measurement_reflns_used    1584
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.69
_cell_volume                     692.1(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7847
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    7.096
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   shelxprep
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.370
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.034
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.009
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0263
_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)+(0.0392P)²+1.2448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                1364
_reflns_number_total             1584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300742p_si_002_08.cif
_cod_data_source_block           NaCeC1P2
_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        692.0(2)
_cod_database_code               4329536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ce1 Ce 0.32809(4) 0.599231(18) 0.10437(4) 0.00764(11) Uani 1 1 d .
P1 P 0.17376(18) 0.40130(8) 0.13504(18) 0.0045(3) Uani 1 1 d .
P2 P 0.47357(19) 0.65846(8) -0.39258(18) 0.0053(3) Uani 1 1 d .
Na1 Na 0.8097(3) 0.53072(14) -0.6362(3) 0.0099(4) Uani 1 1 d .
O8 O 0.3619(5) 0.5977(2) -0.2541(5) 0.0098(7) Uani 1 1 d .
O7 O 0.1315(5) 0.4779(2) 0.2751(5) 0.0071(7) Uani 1 1 d .
O6 O 0.5164(5) 0.6131(2) -0.5886(5) 0.0062(7) Uani 1 1 d .
O5 O 0.3190(5) 0.4362(2) -0.0220(5) 0.0082(7) Uani 1 1 d .
O4 O 0.3668(5) 0.7466(2) -0.4266(5) 0.0102(8) Uani 1 1 d .
O3 O -0.0091(5) 0.3616(2) 0.0377(5) 0.0092(7) Uani 1 1 d .
O2 O 0.0645(5) 0.6649(2) 0.3590(6) 0.0120(8) Uani 1 1 d .
C1 C 0.2923(7) 0.3148(3) 0.2744(8) 0.0073(10) Uani 1 1 d .
H1A H 0.3137 0.2642 0.1847 0.009 Uiso 1 1 calc R
H1B H 0.1999 0.2950 0.3779 0.009 Uiso 1 1 calc R
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'
Na Na 0.0362 0.0249 '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
O4 Ce1 O3 79.72(12) 4_576 3_565
O4 Ce1 O6 86.15(12) 4_576 1_556
O3 Ce1 O6 140.48(12) 3_565 1_556
O4 Ce1 O8 84.81(12) 4_576 .
O3 Ce1 O8 72.65(12) 3_565 .
O6 Ce1 O8 142.73(12) 1_556 .
O4 Ce1 O5 94.88(12) 4_576 3_665
O3 Ce1 O5 143.73(12) 3_565 3_665
O6 Ce1 O5 73.72(12) 1_556 3_665
O8 Ce1 O5 71.15(12) . 3_665
O4 Ce1 O7 144.27(12) 4_576 .
O3 Ce1 O7 83.70(12) 3_565 .
O6 Ce1 O7 86.88(11) 1_556 .
O8 Ce1 O7 119.91(11) . .
O5 Ce1 O7 116.56(11) 3_665 .
O4 Ce1 O5 155.26(12) 4_576 .
O3 Ce1 O5 94.83(11) 3_565 .
O6 Ce1 O5 111.78(11) 1_556 .
O8 Ce1 O5 70.58(11) . .
O5 Ce1 O5 75.19(12) 3_665 .
O7 Ce1 O5 57.14(11) . .
O4 Ce1 O2 76.42(12) 4_576 .
O3 Ce1 O2 64.51(12) 3_565 .
O6 Ce1 O2 76.37(12) 1_556 .
O8 Ce1 O2 135.46(12) . .
O5 Ce1 O2 149.34(11) 3_665 .
O7 Ce1 O2 67.88(11) . .
O5 Ce1 O2 123.16(11) . .
O4 Ce1 P1 167.20(9) 4_576 .
O3 Ce1 P1 88.04(9) 3_565 .
O6 Ce1 P1 101.20(8) 1_556 .
O8 Ce1 P1 95.19(8) . .
O5 Ce1 P1 97.23(9) 3_665 .
O7 Ce1 P1 28.26(8) . .
O5 Ce1 P1 28.92(8) . .
O2 Ce1 P1 94.98(8) . .
O4 Ce1 Na1 102.40(9) 4_576 1_556
O3 Ce1 Na1 175.51(9) 3_565 1_556
O6 Ce1 Na1 36.63(9) 1_556 1_556
O8 Ce1 Na1 111.36(9) . 1_556
O5 Ce1 Na1 40.44(9) 3_665 1_556
O7 Ce1 Na1 92.40(9) . 1_556
O5 Ce1 Na1 84.85(8) . 1_556
O2 Ce1 Na1 111.97(9) . 1_556
P1 Ce1 Na1 89.55(4) . 1_556
O4 Ce1 Na1 117.45(9) 4_576 3_664
O3 Ce1 Na1 65.94(9) 3_565 3_664
O6 Ce1 Na1 150.36(8) 1_556 3_664
O8 Ce1 Na1 36.71(9) . 3_664
O5 Ce1 Na1 85.91(9) 3_665 3_664
O7 Ce1 Na1 83.20(9) . 3_664
O5 Ce1 Na1 40.55(8) . 3_664
O2 Ce1 Na1 124.34(9) . 3_664
P1 Ce1 Na1 59.58(4) . 3_664
Na1 Ce1 Na1 115.89(3) 1_556 3_664
O4 Ce1 Ce1 129.56(9) 4_576 3_665
O3 Ce1 Ce1 123.57(9) 3_565 3_665
O6 Ce1 Ce1 93.74(8) 1_556 3_665
O8 Ce1 Ce1 65.56(8) . 3_665
O5 Ce1 Ce1 38.45(8) 3_665 3_665
O7 Ce1 Ce1 85.85(8) . 3_665
O5 Ce1 Ce1 36.73(8) . 3_665
O2 Ce1 Ce1 152.14(8) . 3_665
P1 Ce1 Ce1 60.98(3) . 3_665
Na1 Ce1 Ce1 58.09(3) 1_556 3_665
Na1 Ce1 Ce1 57.80(3) 3_664 3_665
O3 P1 O7 114.4(2) . .
O3 P1 O5 110.9(2) . .
O7 P1 O5 106.9(2) . .
O3 P1 C1 107.1(2) . .
O7 P1 C1 108.3(2) . .
O5 P1 C1 109.1(2) . .
O3 P1 Ce1 127.66(15) . .
O7 P1 Ce1 52.29(13) . .
O5 P1 Ce1 54.72(14) . .
C1 P1 Ce1 125.23(17) . .
O8 P2 O6 111.3(2) . .
O8 P2 O4 112.6(2) . .
O6 P2 O4 110.9(2) . .
O8 P2 C1 107.5(2) . 3_665
O6 P2 C1 108.1(2) . 3_665
O4 P2 C1 106.2(2) . 3_665
O8 P2 Na1 106.95(15) . .
O6 P2 Na1 36.09(14) . .
O4 P2 Na1 137.20(16) . .
C1 P2 Na1 75.96(16) 3_665 .
O8 P2 Na1 35.22(14) . 3_664
O6 P2 Na1 77.66(14) . 3_664
O4 P2 Na1 118.09(16) . 3_664
C1 P2 Na1 130.02(17) 3_665 3_664
Na1 P2 Na1 85.96(6) . 3_664
O6 Na1 O8 93.88(14) . 3_664
O6 Na1 O7 166.47(16) . 1_654
O8 Na1 O7 95.12(14) 3_664 1_654
O6 Na1 O7 91.04(13) . 3_665
O8 Na1 O7 109.68(14) 3_664 3_665
O7 Na1 O7 95.40(13) 1_654 3_665
O6 Na1 O5 74.88(13) . 3_664
O8 Na1 O5 73.37(13) 3_664 3_664
O7 Na1 O5 98.10(14) 1_654 3_664
O7 Na1 O5 165.85(15) 3_665 3_664
O6 Na1 O2 98.15(13) . 1_654
O8 Na1 O2 158.86(15) 3_664 1_654
O7 Na1 O2 70.33(12) 1_654 1_654
O7 Na1 O2 87.50(13) 3_665 1_654
O5 Na1 O2 93.04(13) 3_664 1_654
O6 Na1 Na1 136.47(14) . 3_764
O8 Na1 Na1 108.62(14) 3_664 3_764
O7 Na1 Na1 48.65(10) 1_654 3_764
O7 Na1 Na1 46.75(10) 3_665 3_764
O5 Na1 Na1 146.53(14) 3_664 3_764
O2 Na1 Na1 73.79(11) 1_654 3_764
O6 Na1 P2 22.29(9) . .
O8 Na1 P2 106.78(11) 3_664 .
O7 Na1 P2 156.57(12) 1_654 .
O7 Na1 P2 69.75(10) 3_665 .
O5 Na1 P2 96.10(10) 3_664 .
O2 Na1 P2 90.42(10) 1_654 .
Na1 Na1 P2 114.22(9) 3_764 .
O6 Na1 P2 87.95(10) . 3_664
O8 Na1 P2 21.64(9) 3_664 3_664
O7 Na1 P2 104.01(11) 1_654 3_664
O7 Na1 P2 89.02(10) 3_665 3_664
O5 Na1 P2 91.81(10) 3_664 3_664
O2 Na1 P2 173.02(11) 1_654 3_664
Na1 Na1 P2 99.45(9) 3_764 3_664
P2 Na1 P2 94.04(6) . 3_664
O6 Na1 Ce1 37.80(9) . 1_554
O8 Na1 Ce1 70.71(10) 3_664 1_554
O7 Na1 Ce1 138.13(11) 1_654 1_554
O7 Na1 Ce1 126.40(11) 3_665 1_554
O5 Na1 Ce1 40.51(8) 3_664 1_554
O2 Na1 Ce1 109.51(10) 1_654 1_554
Na1 Na1 Ce1 172.89(10) 3_764 1_554
P2 Na1 Ce1 60.08(4) . 1_554
P2 Na1 Ce1 77.39(5) 3_664 1_554
O6 Na1 Ce1 100.83(10) . 3_664
O8 Na1 Ce1 37.81(9) 3_664 3_664
O7 Na1 Ce1 80.44(10) 1_654 3_664
O7 Na1 Ce1 145.39(11) 3_665 3_664
O5 Na1 Ce1 42.60(9) 3_664 3_664
O2 Na1 Ce1 122.14(10) 1_654 3_664
Na1 Na1 Ce1 119.94(9) 3_764 3_664
P2 Na1 Ce1 122.16(6) . 3_664
P2 Na1 Ce1 59.43(4) 3_664 3_664
Ce1 Na1 Ce1 64.11(3) 1_554 3_664
O6 Na1 Ce1 130.58(11) . 1_654
O8 Na1 Ce1 119.52(11) 3_664 1_654
O7 Na1 Ce1 35.92(9) 1_654 1_654
O7 Na1 Ce1 108.08(10) 3_665 1_654
O5 Na1 Ce1 80.93(9) 3_664 1_654
O2 Na1 Ce1 40.60(8) 1_654 1_654
Na1 Na1 Ce1 69.00(7) 3_764 1_654
P2 Na1 Ce1 130.02(6) . 1_654
P2 Na1 Ce1 135.75(6) 3_664 1_654
Ce1 Na1 Ce1 117.72(5) 1_554 1_654
Ce1 Na1 Ce1 88.64(4) 3_664 1_654
P2 O8 Na1 123.1(2) . 3_664
P2 O8 Ce1 131.3(2) . .
Na1 O8 Ce1 105.48(14) 3_664 .
P1 O7 Na1 125.8(2) . 1_456
P1 O7 Na1 122.9(2) . 3_665
Na1 O7 Na1 84.60(13) 1_456 3_665
P1 O7 Ce1 99.45(17) . .
Na1 O7 Ce1 110.58(14) 1_456 .
Na1 O7 Ce1 114.00(14) 3_665 .
P2 O6 Na1 121.6(2) . .
P2 O6 Ce1 132.8(2) . 1_554
Na1 O6 Ce1 105.58(13) . 1_554
P1 O5 Na1 119.00(19) . 3_664
P1 O5 Ce1 133.6(2) . 3_665
Na1 O5 Ce1 99.05(13) 3_664 3_665
P1 O5 Ce1 96.35(17) . .
Na1 O5 Ce1 96.85(13) 3_664 .
Ce1 O5 Ce1 104.81(12) 3_665 .
P2 O4 Ce1 154.3(2) . 4_575
P1 O3 Ce1 142.3(2) . 3_565
Na1 O2 Ce1 99.15(13) 1_456 .
P1 C1 P2 116.8(3) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O4 2.359(4) 4_576
Ce1 O3 2.423(4) 3_565
Ce1 O6 2.431(3) 1_556
Ce1 O8 2.438(4) .
Ce1 O5 2.513(3) 3_665
Ce1 O7 2.552(3) .
Ce1 O5 2.613(4) .
Ce1 O2 2.684(4) .
Ce1 P1 3.1814(14) .
Ce1 Na1 3.821(2) 1_556
Ce1 Na1 3.833(2) 3_664
Ce1 Ce1 4.0625(7) 3_665
P1 O3 1.517(4) .
P1 O7 1.527(4) .
P1 O5 1.548(4) .
P1 C1 1.797(5) .
P2 O8 1.520(4) .
P2 O6 1.524(3) .
P2 O4 1.533(4) .
P2 C1 1.809(5) 3_665
P2 Na1 3.421(2) .
P2 Na1 3.452(3) 3_664
Na1 O6 2.367(4) .
Na1 O8 2.378(4) 3_664
Na1 O7 2.400(4) 1_654
Na1 O7 2.474(4) 3_665
Na1 O5 2.510(4) 3_664
Na1 O2 2.664(4) 1_654
Na1 Na1 3.280(4) 3_764
Na1 P2 3.452(3) 3_664
Na1 Ce1 3.821(2) 1_554
Na1 Ce1 3.833(2) 3_664
Na1 Ce1 4.071(2) 1_654
O8 Na1 2.378(4) 3_664
O7 Na1 2.400(4) 1_456
O7 Na1 2.474(4) 3_665
O6 Ce1 2.431(3) 1_554
O5 Na1 2.510(4) 3_664
O5 Ce1 2.513(3) 3_665
O4 Ce1 2.359(4) 4_575
O3 Ce1 2.423(4) 3_565
O2 Na1 2.664(4) 1_456
C1 P2 1.809(5) 3_665
