#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:35:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179537 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/06/4500699.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_4500699
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 Mn2 O26 P2 U3'
_chemical_formula_sum            'C4 H4 Mn2 O26 P2 U3'
_chemical_formula_weight         1353.98
_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                 98.6070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7914(3)
_cell_length_b                   17.5941(9)
_cell_length_c                   10.1757(5)
_cell_measurement_reflns_used    2601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.32
_cell_volume                     1202.19(10)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13959
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count nm
_diffrn_standards_interval_time  nm
_diffrn_standards_number         nm
_exptl_absorpt_coefficient_mu    21.403
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.077
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.18628
_exptl_crystal_size_mid          0.1051
_exptl_crystal_size_min          0.02852
_refine_diff_density_max         1.165
_refine_diff_density_min         -2.822
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0194
_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)+(0.0188P)²+11.3565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0517
_reflns_number_gt                2602
_reflns_number_total             2757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200127a_si_001.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               4500699
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
U1 U 0.0000 0.0000 0.5000 0.01286(8) Uani 1 2 d S
U2 U -0.47823(3) -0.052217(10) 0.665493(17) 0.00572(6) Uani 1 1 d .
Mn1 Mn -1.02913(11) -0.29734(4) 0.83228(8) 0.00758(15) Uani 1 1 d .
P1 P -0.95246(18) -0.09983(7) 0.78733(12) 0.0064(2) Uani 1 1 d .
O1 O -0.9857(6) -0.1836(2) 0.7885(5) 0.0227(10) Uani 1 1 d .
O2 O -1.1405(6) -0.0521(2) 0.7636(5) 0.0259(11) Uani 1 1 d .
O3 O -0.8297(6) -0.0791(3) 0.6763(4) 0.0201(9) Uani 1 1 d .
O4 O -0.5783(6) -0.1638(2) 1.0594(4) 0.0125(7) Uani 1 1 d .
O5 O -0.4995(6) -0.1202(2) 0.8698(4) 0.0128(8) Uani 1 1 d .
O6 O -0.0708(5) -0.0883(2) 0.4110(4) 0.0143(8) Uani 1 1 d .
O7 O -0.5167(5) 0.0337(2) 0.7500(4) 0.0113(7) Uani 1 1 d .
O8 O -0.4455(6) -0.1413(2) 0.5872(4) 0.0121(7) Uani 1 1 d .
O9 O -0.3081(6) 0.0157(2) 0.5254(4) 0.0116(7) Uani 1 1 d .
O10 O -1.1652(6) -0.3315(2) 0.6357(4) 0.0161(8) Uani 1 1 d .
O11 O -1.3129(6) -0.2662(2) 0.8899(4) 0.0173(8) Uani 1 1 d .
O12 O -0.7377(6) -0.3400(2) 0.7994(4) 0.0155(8) Uani 1 1 d .
O13 O -0.8819(6) -0.2699(2) 1.0351(4) 0.0127(8) Uani 1 1 d .
C1 C -0.7976(8) -0.0720(3) 0.9400(5) 0.0126(10) Uani 1 1 d .
H1A H -0.7595 -0.0179 0.9352 0.015 Uiso 1 1 calc R
H1B H -0.8720 -0.0783 1.0159 0.015 Uiso 1 1 calc R
C2 C -0.6126(8) -0.1214(3) 0.9600(5) 0.0098(10) Uani 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'
Mn Mn 0.3368 0.7283 '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 O6 180.0 . 3_556
O6 U1 O9 88.90(16) . .
O6 U1 O9 91.10(16) 3_556 .
O6 U1 O9 91.10(16) . 3_556
O6 U1 O9 88.90(16) 3_556 3_556
O9 U1 O9 180.0(2) . 3_556
O6 U1 O3 86.54(16) . 1_655
O6 U1 O3 93.46(16) 3_556 1_655
O9 U1 O3 110.35(13) . 1_655
O9 U1 O3 69.65(13) 3_556 1_655
O6 U1 O3 93.46(16) . 3_456
O6 U1 O3 86.54(16) 3_556 3_456
O9 U1 O3 69.65(13) . 3_456
O9 U1 O3 110.35(13) 3_556 3_456
O3 U1 O3 180.0 1_655 3_456
O6 U1 P1 91.65(13) . 3_456
O6 U1 P1 88.34(13) 3_556 3_456
O9 U1 P1 93.89(10) . 3_456
O9 U1 P1 86.11(10) 3_556 3_456
O3 U1 P1 155.63(10) 1_655 3_456
O3 U1 P1 24.37(10) 3_456 3_456
O6 U1 P1 88.35(13) . 1_655
O6 U1 P1 91.66(13) 3_556 1_655
O9 U1 P1 86.11(10) . 1_655
O9 U1 P1 93.89(10) 3_556 1_655
O3 U1 P1 24.37(10) 1_655 1_655
O3 U1 P1 155.63(10) 3_456 1_655
P1 U1 P1 180.00(2) 3_456 1_655
O6 U1 U2 99.96(11) . 1_655
O6 U1 U2 80.04(11) 3_556 1_655
O9 U1 U2 146.28(10) . 1_655
O9 U1 U2 33.72(10) 3_556 1_655
O3 U1 U2 39.05(9) 1_655 1_655
O3 U1 U2 140.95(9) 3_456 1_655
P1 U1 U2 118.05(2) 3_456 1_655
P1 U1 U2 61.95(2) 1_655 1_655
O6 U1 U2 80.05(11) . 3_456
O6 U1 U2 99.95(11) 3_556 3_456
O9 U1 U2 33.72(10) . 3_456
O9 U1 U2 146.28(10) 3_556 3_456
O3 U1 U2 140.95(9) 1_655 3_456
O3 U1 U2 39.05(9) 3_456 3_456
P1 U1 U2 61.95(2) 3_456 3_456
P1 U1 U2 118.05(2) 1_655 3_456
U2 U1 U2 180.0 1_655 3_456
O6 U1 U2 99.04(13) . 3_556
O6 U1 U2 80.96(13) 3_556 3_556
O9 U1 U2 152.27(10) . 3_556
O9 U1 U2 27.73(10) 3_556 3_556
O3 U1 U2 96.70(9) 1_655 3_556
O3 U1 U2 83.30(9) 3_456 3_556
P1 U1 U2 59.57(2) 3_456 3_556
P1 U1 U2 120.43(2) 1_655 3_556
U2 U1 U2 58.535(5) 1_655 3_556
U2 U1 U2 121.465(5) 3_456 3_556
O6 U1 U2 80.96(13) . .
O6 U1 U2 99.04(13) 3_556 .
O9 U1 U2 27.73(10) . .
O9 U1 U2 152.27(10) 3_556 .
O3 U1 U2 83.30(9) 1_655 .
O3 U1 U2 96.70(9) 3_456 .
P1 U1 U2 120.43(2) 3_456 .
P1 U1 U2 59.57(2) 1_655 .
U2 U1 U2 121.465(5) 1_655 .
U2 U1 U2 58.535(5) 3_456 .
U2 U1 U2 180.0 3_556 .
O7 U2 O8 176.91(17) . .
O7 U2 O9 88.95(15) . .
O8 U2 O9 94.13(15) . .
O7 U2 O9 92.91(16) . 3_456
O8 U2 O9 88.48(15) . 3_456
O9 U2 O9 69.43(15) . 3_456
O7 U2 O2 89.93(16) . 1_655
O8 U2 O2 90.64(16) . 1_655
O9 U2 O2 73.46(16) . 1_655
O9 U2 O2 142.71(16) 3_456 1_655
O7 U2 O5 88.42(16) . .
O8 U2 O5 88.69(15) . .
O9 U2 O5 152.74(13) . .
O9 U2 O5 137.81(13) 3_456 .
O2 U2 O5 79.41(16) 1_655 .
O7 U2 O3 85.86(16) . .
O8 U2 O3 92.16(16) . .
O9 U2 O3 135.32(14) . .
O9 U2 O3 66.57(13) 3_456 .
O2 U2 O3 150.68(16) 1_655 .
O5 U2 O3 71.48(13) . .
O7 U2 U1 79.28(12) . 1_455
O8 U2 U1 100.63(12) . 1_455
O9 U2 U1 96.97(9) . 1_455
O9 U2 U1 30.98(9) 3_456 1_455
O2 U2 U1 165.82(11) 1_655 1_455
O5 U2 U1 109.16(9) . 1_455
O3 U2 U1 38.50(10) . 1_455
O7 U2 U2 91.15(13) . 3_456
O8 U2 U2 91.56(12) . 3_456
O9 U2 U2 35.01(9) . 3_456
O9 U2 U2 34.42(9) 3_456 3_456
O2 U2 U2 108.40(13) 1_655 3_456
O5 U2 U2 172.18(9) . 3_456
O3 U2 U2 100.70(9) . 3_456
U1 U2 U2 63.119(5) 1_455 3_456
O7 U2 U1 101.34(12) . .
O8 U2 U1 81.37(12) . .
O9 U2 U1 25.97(9) . .
O9 U2 U1 91.68(9) 3_456 .
O2 U2 U1 51.43(13) 1_655 .
O5 U2 U1 129.36(9) . .
O3 U2 U1 157.58(9) . .
U1 U2 U1 121.465(5) 1_455 .
U2 U2 U1 58.346(5) 3_456 .
O1 Mn1 O10 97.13(17) . .
O1 Mn1 O11 88.58(17) . .
O10 Mn1 O11 92.66(16) . .
O1 Mn1 O12 97.85(17) . .
O10 Mn1 O12 91.96(15) . .
O11 Mn1 O12 171.57(15) . .
O1 Mn1 O6 171.08(18) . 4_456
O10 Mn1 O6 91.25(15) . 4_456
O11 Mn1 O6 87.99(15) . 4_456
O12 Mn1 O6 84.86(15) . 4_456
O1 Mn1 O13 86.04(16) . .
O10 Mn1 O13 176.29(15) . .
O11 Mn1 O13 89.34(15) . .
O12 Mn1 O13 85.68(15) . .
O6 Mn1 O13 85.70(15) 4_456 .
O1 P1 O2 115.1(3) . .
O1 P1 O3 109.7(3) . .
O2 P1 O3 106.7(3) . .
O1 P1 C1 109.3(3) . .
O2 P1 C1 110.8(2) . .
O3 P1 C1 104.9(2) . .
O1 P1 U1 121.64(19) . 1_455
O2 P1 U1 66.8(2) . 1_455
O3 P1 U1 40.35(17) . 1_455
C1 P1 U1 124.74(19) . 1_455
P1 O1 Mn1 168.1(3) . .
P1 O2 U2 143.9(2) . 1_455
P1 O3 U1 115.3(2) . 1_455
P1 O3 U2 135.6(2) . .
U1 O3 U2 102.45(14) 1_455 .
C2 O5 U2 137.9(3) . .
U1 O6 Mn1 157.0(2) . 4_655
U1 O9 U2 126.30(17) . .
U1 O9 U2 115.31(16) . 3_456
U2 O9 U2 110.57(15) . 3_456
C2 C1 P1 108.9(4) . .
C2 C1 H1A 109.9 . .
P1 C1 H1A 109.9 . .
C2 C1 H1B 109.9 . .
P1 C1 H1B 109.9 . .
H1A C1 H1B 108.3 . .
O4 C2 O5 122.0(5) . .
O4 C2 C1 120.1(5) . .
O5 C2 C1 117.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O6 1.826(4) .
U1 O6 1.826(4) 3_556
U1 O9 2.164(4) .
U1 O9 2.164(4) 3_556
U1 O3 2.424(4) 1_655
U1 O3 2.424(4) 3_456
U1 P1 3.3845(12) 3_456
U1 P1 3.3846(12) 1_655
U1 U2 3.8013(2) 1_655
U1 U2 3.8014(2) 3_456
U1 U2 3.9831(2) 3_556
U1 U2 3.9832(2) .
U2 O7 1.777(4) .
U2 O8 1.787(4) .
U2 O9 2.300(4) .
U2 O9 2.334(4) 3_456
U2 O2 2.361(4) 1_655
U2 O5 2.421(4) .
U2 O3 2.452(4) .
U2 U1 3.8013(2) 1_455
U2 U2 3.8091(4) 3_456
Mn1 O1 2.080(4) .
Mn1 O10 2.160(4) .
Mn1 O11 2.167(4) .
Mn1 O12 2.189(4) .
Mn1 O6 2.199(4) 4_456
Mn1 O13 2.208(4) .
P1 O1 1.492(4) .
P1 O2 1.517(4) .
P1 O3 1.544(4) .
P1 C1 1.808(6) .
P1 U1 3.3845(12) 1_455
O2 U2 2.361(4) 1_455
O3 U1 2.424(4) 1_455
O4 C2 1.250(6) .
O5 C2 1.282(6) .
O6 Mn1 2.199(4) 4_655
O9 U2 2.334(4) 3_456
C1 C2 1.517(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
