#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:36:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179538 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500701.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_4500701
loop_
_publ_author_name
'Alsobrook, Andrea N.'
'Alekseev, Evgeny V.'
'Depmeier, Wulf'
'Albrecht-Schmitt, Thomas E.'
_publ_section_title
;
 Incorporation of Mn(II) and Fe(II) into Uranyl Carboxyphosphonates
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2358
_journal_paper_doi               10.1021/cg200127a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C4 H4 Fe O26 P2 U2'
_chemical_formula_sum            'C4 H4 Fe O26 P2 U2'
_chemical_formula_weight         1061.92
_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                80.960(1)
_cell_angle_beta                 74.050(1)
_cell_angle_gamma                89.850(1)
_cell_formula_units_Z            1
_cell_length_a                   7.0208(3)
_cell_length_b                   8.2937(3)
_cell_length_c                   11.0388(5)
_cell_measurement_reflns_used    2753
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.94
_cell_volume                     609.79(4)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'BRUKER APEX'
_diffrn_measurement_method       '0.3 wide /w exposure'
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7196
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count nm
_diffrn_standards_interval_time  nm
_diffrn_standards_number         nm
_exptl_absorpt_coefficient_mu    14.071
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.892
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.15729
_exptl_crystal_size_mid          0.06117
_exptl_crystal_size_min          0.02616
_refine_diff_density_max         3.423
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0195
_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)+(0.0238P)²+3.4129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                2712
_reflns_number_total             2753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200127a_si_001.cif
_cod_data_source_block           p-1
_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_cell_volume        609.80(4)
_cod_database_code               4500701
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 0.309865(18) -0.292793(15) 0.852021(12) 0.00689(6) Uani 1 1 d .
Fe1 Fe 0.0000 0.5000 0.5000 0.01393(17) Uani 1 2 d S
P1 P 0.21937(14) -0.66513(11) 1.06825(9) 0.00671(18) Uani 1 1 d .
O1 O 0.3099(4) -0.5704(3) 0.9340(3) 0.0088(5) Uani 1 1 d .
O2 O 0.0148(4) -0.6066(3) 1.1328(3) 0.0090(5) Uani 1 1 d .
O3 O 0.3578(4) -0.6648(3) 1.1542(3) 0.0092(5) Uani 1 1 d .
O4 O 0.1350(4) -1.0652(4) 1.2467(3) 0.0156(6) Uani 1 1 d .
O5 O -0.1252(4) -0.9350(4) 1.2117(3) 0.0132(6) Uani 1 1 d .
O6 O 0.2411(4) -0.2519(4) 1.0111(3) 0.0120(6) Uani 1 1 d .
O7 O 0.3767(4) -0.3356(4) 0.6931(3) 0.0118(6) Uani 1 1 d .
O8 O 0.2732(6) 0.6196(6) 0.4733(4) 0.0402(11) Uani 1 1 d .
O9 O -0.1416(5) 0.6977(5) 0.5837(3) 0.0257(8) Uani 1 1 d .
O10 O 0.0101(5) 0.3858(4) 0.6897(3) 0.0162(6) Uani 1 1 d .
O11 O 0.4933(4) -0.0291(4) 0.7825(3) 0.0172(6) Uani 1 1 d .
C1 C 0.1836(6) -0.8745(5) 1.0511(4) 0.0106(7) Uani 1 1 d .
H1A H 0.1157 -0.8793 0.9841 0.013 Uiso 1 1 calc R
H1B H 0.3135 -0.9250 1.0256 0.013 Uiso 1 1 calc R
C2 C 0.0584(6) -0.9671(5) 1.1786(4) 0.0109(7) Uani 1 1 d .
O1W O -0.2758(9) 0.9833(7) 0.4786(6) 0.0583(14) Uiso 1 1 d .
O2W O 0.6061(5) 0.7173(4) 0.2799(3) 0.0167(6) 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'
Fe Fe 0.3463 0.8444 '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
O6 U1 O7 179.35(12) . .
O6 U1 O1 88.58(12) . .
O7 U1 O1 90.97(12) . .
O6 U1 O3 94.54(12) . 2_647
O7 U1 O3 85.81(12) . 2_647
O1 U1 O3 76.40(9) . 2_647
O6 U1 O2 93.16(12) . 2_547
O7 U1 O2 86.28(11) . 2_547
O1 U1 O2 76.07(9) . 2_547
O3 U1 O2 151.18(9) 2_647 2_547
O6 U1 O5 90.26(12) . 2_547
O7 U1 O5 89.86(12) . 2_547
O1 U1 O5 147.95(10) . 2_547
O3 U1 O5 135.58(10) 2_647 2_547
O2 U1 O5 72.01(10) 2_547 2_547
O6 U1 O11 89.25(12) . .
O7 U1 O11 91.37(12) . .
O1 U1 O11 147.69(10) . .
O3 U1 O11 71.64(10) 2_647 .
O2 U1 O11 136.24(10) 2_547 .
O5 U1 O11 64.29(10) 2_547 .
O8 Fe1 O8 180.0 2_566 .
O8 Fe1 O9 88.84(17) 2_566 2_566
O8 Fe1 O9 91.16(17) . 2_566
O8 Fe1 O9 91.16(17) 2_566 .
O8 Fe1 O9 88.84(17) . .
O9 Fe1 O9 180.00(19) 2_566 .
O8 Fe1 O10 90.52(14) 2_566 .
O8 Fe1 O10 89.48(14) . .
O9 Fe1 O10 92.02(12) 2_566 .
O9 Fe1 O10 87.98(12) . .
O8 Fe1 O10 89.48(14) 2_566 2_566
O8 Fe1 O10 90.52(14) . 2_566
O9 Fe1 O10 87.98(12) 2_566 2_566
O9 Fe1 O10 92.02(12) . 2_566
O10 Fe1 O10 180.0 . 2_566
O1 P1 O2 112.74(16) . .
O1 P1 O3 112.55(16) . .
O2 P1 O3 110.64(16) . .
O1 P1 C1 106.80(17) . .
O2 P1 C1 106.71(17) . .
O3 P1 C1 106.98(17) . .
P1 O1 U1 131.05(16) . .
P1 O2 U1 131.00(16) . 2_547
P1 O3 U1 139.66(16) . 2_647
C2 O5 U1 133.1(3) . 2_547
C2 C1 P1 108.7(3) . .
C2 C1 H1A 110.0 . .
P1 C1 H1A 110.0 . .
C2 C1 H1B 110.0 . .
P1 C1 H1B 110.0 . .
H1A C1 H1B 108.3 . .
O4 C2 O5 122.7(4) . .
O4 C2 C1 120.6(4) . .
O5 C2 C1 116.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O6 1.776(3) .
U1 O7 1.780(3) .
U1 O1 2.338(3) .
U1 O3 2.343(3) 2_647
U1 O2 2.382(3) 2_547
U1 O5 2.412(3) 2_547
U1 O11 2.444(3) .
Fe1 O8 2.087(4) 2_566
Fe1 O8 2.088(4) .
Fe1 O9 2.119(3) 2_566
Fe1 O9 2.119(3) .
Fe1 O10 2.179(3) .
Fe1 O10 2.179(3) 2_566
P1 O1 1.529(3) .
P1 O2 1.533(3) .
P1 O3 1.534(3) .
P1 C1 1.802(4) .
O2 U1 2.382(3) 2_547
O3 U1 2.343(3) 2_647
O4 C2 1.243(5) .
O5 C2 1.279(5) .
O5 U1 2.412(3) 2_547
C1 C2 1.525(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
