#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:16:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179238 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/58/4315815.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_4315815
loop_
_publ_author_name
'Pius O. Adelani'
'Thomas E. Albrecht-Schmitt'
_publ_section_title
;
 Comparison of Thorium(IV) and Uranium(VI) Carboxyphosphonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5701
_journal_page_last               5705
_journal_paper_doi               10.1021/ic1006132
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C7 H4 F2 O5 P Th'
_chemical_formula_sum            'C7 H4 F2 O5 P Th'
_chemical_formula_weight         469.11
_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
_audit_update_record
;
2010-03-11 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.01
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5507(2)
_cell_length_b                   5.6983(2)
_cell_length_c                   23.3644(7)
_cell_measurement_reflns_used    7359
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      2.73
_cell_volume                     992.88(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11127
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    15.212
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.402
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.00093(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0139
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0136P)²+2.7531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0335
_refine_ls_wR_factor_ref         0.0338
_reflns_number_gt                2371
_reflns_number_total             2457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1006132_si_002_1.cif
_cod_data_source_block           p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nm' 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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4315815
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.184224(11) 0.261098(14) 0.029181(4) 0.00431(5) Uani 1 1 d . . .
O3 O 0.3849(2) -0.0044(3) 0.07797(8) 0.0080(4) Uani 1 1 d . . .
P1 P 0.49153(9) -0.23059(11) 0.07867(3) 0.00515(12) Uani 1 1 d . . .
O4 O 0.3688(3) -0.4433(3) 0.06670(8) 0.0104(4) Uani 1 1 d . . .
O5 O 0.6288(3) -0.2203(3) 0.03786(9) 0.0105(4) Uani 1 1 d . . .
C1 C 0.6114(3) -0.2674(4) 0.15115(11) 0.0066(5) Uani 1 1 d . . .
C2 C 0.6039(4) -0.0957(4) 0.19337(11) 0.0091(5) Uani 1 1 d . . .
H2A H 0.5407 0.0463 0.1833 0.011 Uiso 1 1 calc R . .
C3 C 0.6884(4) -0.1311(5) 0.25010(11) 0.0100(5) Uani 1 1 d . . .
H3A H 0.6834 -0.0141 0.2788 0.012 Uiso 1 1 calc R . .
C4 C 0.7805(3) -0.3406(5) 0.26424(11) 0.0088(5) Uani 1 1 d . . .
C5 C 0.7935(4) -0.5100(5) 0.22211(11) 0.0101(5) Uani 1 1 d . . .
H5A H 0.8599 -0.6497 0.2320 0.012 Uiso 1 1 calc R . .
C6 C 0.7093(4) -0.4736(5) 0.16572(11) 0.0104(5) Uani 1 1 d . . .
H6A H 0.7179 -0.5888 0.1369 0.013 Uiso 1 1 calc R . .
O6 O 0.9294(3) -0.5906(4) 0.33676(9) 0.0190(5) Uani 1 1 d . . .
C7 C 0.8565(3) -0.3829(5) 0.32584(11) 0.0094(5) Uani 1 1 d . . .
O7 O 0.8488(3) -0.2339(3) 0.36372(9) 0.0103(4) Uani 1 1 d . . .
F1 F -0.0025(2) 0.0768(3) -0.05044(6) 0.0084(3) Uiso 1 1 d . . .
F2 F -0.0908(2) 0.4309(3) 0.03792(6) 0.0089(3) 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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 Th1 O5 86.12(7) 1_565 3_655 ?
O4 Th1 O3 88.85(7) 1_565 . ?
O5 Th1 O3 80.99(7) 3_655 . ?
O4 Th1 F2 99.19(6) 1_565 . ?
O5 Th1 F2 139.43(6) 3_655 . ?
O3 Th1 F2 138.88(6) . . ?
O4 Th1 F2 78.96(6) 1_565 3_565 ?
O5 Th1 F2 76.98(6) 3_655 3_565 ?
O3 Th1 F2 155.40(6) . 3_565 ?
F2 Th1 F2 64.91(6) . 3_565 ?
O4 Th1 F1 151.15(6) 1_565 . ?
O5 Th1 F1 76.94(6) 3_655 . ?
O3 Th1 F1 110.91(6) . . ?
F2 Th1 F1 79.95(5) . . ?
F2 Th1 F1 74.61(5) 3_565 . ?
O4 Th1 F1 146.10(6) 1_565 3 ?
O5 Th1 F1 118.96(6) 3_655 3 ?
O3 Th1 F1 74.42(6) . 3 ?
F2 Th1 F1 76.95(5) . 3 ?
F2 Th1 F1 126.29(5) 3_565 3 ?
F1 Th1 F1 62.24(6) . 3 ?
O4 Th1 O7 76.22(6) 1_565 2_655 ?
O5 Th1 O7 147.22(7) 3_655 2_655 ?
O3 Th1 O7 71.40(6) . 2_655 ?
F2 Th1 O7 71.59(6) . 2_655 ?
F2 Th1 O7 124.87(5) 3_565 2_655 ?
F1 Th1 O7 129.09(6) . 2_655 ?
F1 Th1 O7 70.59(5) 3 2_655 ?
O4 Th1 Th1 88.77(5) 1_565 3_565 ?
O5 Th1 Th1 108.04(5) 3_655 3_565 ?
O3 Th1 Th1 170.49(4) . 3_565 ?
F2 Th1 Th1 32.89(4) . 3_565 ?
F2 Th1 Th1 32.02(4) 3_565 3_565 ?
F1 Th1 Th1 74.85(4) . 3_565 ?
F1 Th1 Th1 102.87(3) 3 3_565 ?
O7 Th1 Th1 99.09(4) 2_655 3_565 ?
O4 Th1 Th1 174.83(5) 1_565 3 ?
O5 Th1 Th1 99.00(5) 3_655 3 ?
O3 Th1 Th1 92.67(5) . 3 ?
F2 Th1 Th1 76.45(4) . 3 ?
F2 Th1 Th1 101.39(4) 3_565 3 ?
F1 Th1 Th1 31.59(4) . 3 ?
F1 Th1 Th1 30.65(3) 3 3 ?
O7 Th1 Th1 99.58(4) 2_655 3 ?
Th1 Th1 Th1 88.927(4) 3_565 3 ?
P1 O3 Th1 150.04(11) . . ?
O5 P1 O3 111.96(11) . . ?
O5 P1 O4 111.80(11) . . ?
O3 P1 O4 111.51(11) . . ?
O5 P1 C1 107.66(12) . . ?
O3 P1 C1 107.24(11) . . ?
O4 P1 C1 106.33(11) . . ?
P1 O4 Th1 168.03(12) . 1_545 ?
P1 O5 Th1 170.72(12) . 3_655 ?
C2 C1 C6 119.6(2) . . ?
C2 C1 P1 120.79(19) . . ?
C6 C1 P1 119.59(19) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 C7 120.9(2) . . ?
C3 C4 C7 118.1(2) . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 H6A 119.9 . . ?
C1 C6 H6A 119.9 . . ?
O7 C7 O6 123.1(2) . . ?
O7 C7 C4 122.0(2) . . ?
O6 C7 C4 114.9(2) . . ?
C7 O7 Th1 135.88(17) . 2_645 ?
Th1 F1 Th1 117.76(6) . 3 ?
Th1 F2 Th1 115.09(6) . 3_565 ?
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
Th1 O4 2.2727(18) 1_565 ?
Th1 O5 2.279(2) 3_655 ?
Th1 O3 2.3115(18) . ?
Th1 F2 2.3290(15) . ?
Th1 F2 2.3853(15) 3_565 ?
Th1 F1 2.3939(15) . ?
Th1 F1 2.4598(15) 3 ?
Th1 O7 2.553(2) 2_655 ?
Th1 Th1 3.97797(18) 3_565 ?
Th1 Th1 4.15520(19) 3 ?
O3 P1 1.5185(18) . ?
P1 O5 1.515(2) . ?
P1 O4 1.5249(19) . ?
P1 C1 1.803(3) . ?
O4 Th1 2.2727(18) 1_545 ?
O5 Th1 2.279(2) 3_655 ?
C1 C2 1.397(3) . ?
C1 C6 1.402(3) . ?
C2 C3 1.393(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.395(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.393(4) . ?
C4 C7 1.483(3) . ?
C5 C6 1.386(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
O6 C7 1.313(3) . ?
C7 O7 1.234(3) . ?
O7 Th1 2.553(2) 2_645 ?
F1 Th1 2.4598(15) 3 ?
F2 Th1 2.3853(15) 3_565 ?
