#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:00:38 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179648 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/01/4510124.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_4510124
loop_
_publ_author_name
'Yang, Weiting'
'Yi, Fei-Yan'
'Tian, Tao'
'Tian, Wan-Guo'
'Sun, Zhong-Ming'
_publ_section_title
;
 Structural Variation within Heterometallic Uranyl Hybrids Based on
 Flexible Alkyldiphosphonate Ligands
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1366
_journal_paper_doi               10.1021/cg401850v
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C13 H14 N2 O8 P2 U Zn'
_chemical_formula_weight         691.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 100.692(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.635(2)
_cell_length_b                   10.233(2)
_cell_length_c                   20.868(5)
_cell_measurement_temperature    273(2)
_cell_volume                     1811.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9842
_diffrn_reflns_theta_full        26.17
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    10.473
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0257P)²+2.5894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                3008
_reflns_number_total             3620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401850v_si_002.cif
_cod_data_source_block           PC3P-bipy2
_cod_original_cell_volume        1811.8(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4510124
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 0.74517(2) -0.002727(16) 0.235237(8) 0.01363(7) Uani 1 1 d .
Zn1 Zn 0.20494(8) 0.12440(6) 0.37018(3) 0.02603(15) Uani 1 1 d .
P1 P 0.36475(15) 0.14883(12) 0.25300(6) 0.0178(3) Uani 1 1 d .
P2 P 0.07121(15) -0.20242(12) 0.21057(6) 0.0166(3) Uani 1 1 d .
O1 O 0.7774(5) -0.0064(3) 0.32172(18) 0.0282(9) Uani 1 1 d .
O2 O 0.7126(5) 0.0006(3) 0.14843(18) 0.0267(8) Uani 1 1 d .
O3 O 0.3613(4) 0.2939(3) 0.26810(19) 0.0298(9) Uani 1 1 d .
O4 O 0.5192(4) 0.1091(3) 0.23338(18) 0.0268(8) Uani 1 1 d .
O5 O 0.3349(4) 0.0700(4) 0.31123(17) 0.0283(9) Uani 1 1 d .
O6 O -0.0134(4) -0.0959(3) 0.24205(16) 0.0208(8) Uani 1 1 d .
O7 O -0.0334(4) -0.2580(4) 0.14980(17) 0.0276(9) Uani 1 1 d .
O8 O 0.1286(4) -0.3081(3) 0.26134(17) 0.0220(8) Uani 1 1 d .
N1 N 0.1689(5) -0.0341(4) 0.4259(2) 0.0235(10) Uani 1 1 d .
N2 N 0.3352(5) 0.1825(4) 0.4585(2) 0.0269(10) Uani 1 1 d .
C1 C 0.2134(6) 0.1171(5) 0.1835(2) 0.0218(11) Uani 1 1 d .
H1A H 0.1127 0.1165 0.1978 0.026 Uiso 1 1 calc R
H1B H 0.2115 0.1890 0.1531 0.026 Uiso 1 1 calc R
C2 C 0.2294(7) -0.0105(5) 0.1472(3) 0.0252(12) Uani 1 1 d .
H2A H 0.1377 -0.0191 0.1127 0.030 Uiso 1 1 calc R
H2B H 0.3208 -0.0031 0.1266 0.030 Uiso 1 1 calc R
C3 C 0.2457(6) -0.1364(5) 0.1874(2) 0.0192(11) Uani 1 1 d .
H3A H 0.3222 -0.1207 0.2270 0.023 Uiso 1 1 calc R
H3B H 0.2894 -0.2029 0.1628 0.023 Uiso 1 1 calc R
C4 C 0.0866(7) -0.1397(5) 0.4059(3) 0.0321(13) Uani 1 1 d .
H4A H 0.0469 -0.1499 0.3616 0.039 Uiso 1 1 calc R
C5 C 0.0575(8) -0.2353(6) 0.4485(3) 0.0473(17) Uani 1 1 d .
H5A H 0.0021 -0.3105 0.4332 0.057 Uiso 1 1 calc R
C6 C 0.1119(9) -0.2173(6) 0.5138(3) 0.0491(18) Uani 1 1 d .
H6A H 0.0894 -0.2782 0.5439 0.059 Uiso 1 1 calc R
C7 C 0.2001(8) -0.1084(6) 0.5344(3) 0.0387(15) Uani 1 1 d .
H7A H 0.2397 -0.0958 0.5786 0.046 Uiso 1 1 calc R
C8 C 0.2294(7) -0.0186(5) 0.4897(3) 0.0252(12) Uani 1 1 d .
C9 C 0.3282(6) 0.0999(5) 0.5071(3) 0.0264(12) Uani 1 1 d .
C10 C 0.4135(7) 0.1221(6) 0.5690(3) 0.0329(14) Uani 1 1 d .
H10A H 0.4089 0.0626 0.6023 0.039 Uiso 1 1 calc R
C11 C 0.5054(7) 0.2325(6) 0.5812(3) 0.0393(15) Uani 1 1 d .
H11A H 0.5621 0.2490 0.6229 0.047 Uiso 1 1 calc R
C12 C 0.5119(8) 0.3177(6) 0.5311(3) 0.0472(18) Uani 1 1 d .
H12A H 0.5740 0.3925 0.5378 0.057 Uiso 1 1 calc R
C13 C 0.4243(9) 0.2898(6) 0.4704(3) 0.0461(17) Uani 1 1 d .
H13A H 0.4272 0.3479 0.4364 0.055 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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 '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
O1 U1 O2 179.89(18) . .
O1 U1 O4 89.99(16) . .
O2 U1 O4 90.00(15) . .
O1 U1 O8 90.16(15) . 2_655
O2 U1 O8 89.96(14) . 2_655
O4 U1 O8 87.93(12) . 2_655
O1 U1 O6 87.64(15) . 1_655
O2 U1 O6 92.38(15) . 1_655
O4 U1 O6 173.82(12) . 1_655
O8 U1 O6 86.37(12) 2_655 1_655
O1 U1 O3 89.89(15) . 2_645
O2 U1 O3 90.00(15) . 2_645
O4 U1 O3 96.91(13) . 2_645
O8 U1 O3 175.15(12) 2_655 2_645
O6 U1 O3 88.79(13) 1_655 2_645
O7 Zn1 O5 125.22(15) 2 .
O7 Zn1 N1 115.61(17) 2 .
O5 Zn1 N1 107.79(16) . .
O7 Zn1 N2 106.76(17) 2 .
O5 Zn1 N2 112.00(18) . .
N1 Zn1 N2 80.56(18) . .
O3 P1 O5 109.9(2) . .
O3 P1 O4 111.6(2) . .
O5 P1 O4 111.1(2) . .
O3 P1 C1 107.8(2) . .
O5 P1 C1 110.1(2) . .
O4 P1 C1 106.2(2) . .
O7 P2 O6 111.5(2) . .
O7 P2 O8 112.2(2) . .
O6 P2 O8 109.00(19) . .
O7 P2 C3 108.3(2) . .
O6 P2 C3 109.8(2) . .
O8 P2 C3 105.8(2) . .
P1 O3 U1 155.9(2) . 2_655
P1 O4 U1 158.3(2) . .
P1 O5 Zn1 124.8(2) . .
P2 O6 U1 141.2(2) . 1_455
P2 O7 Zn1 137.6(2) . 2_545
P2 O8 U1 137.3(2) . 2_645
C4 N1 C8 119.7(5) . .
C4 N1 Zn1 126.8(4) . .
C8 N1 Zn1 113.3(3) . .
C9 N2 C13 119.1(5) . .
C9 N2 Zn1 113.9(4) . .
C13 N2 Zn1 127.0(4) . .
C2 C1 P1 115.9(4) . .
C3 C2 C1 117.1(4) . .
C2 C3 P2 117.9(4) . .
N1 C4 C5 122.1(5) . .
C6 C5 C4 118.5(6) . .
C7 C6 C5 119.2(6) . .
C8 C7 C6 119.6(5) . .
N1 C8 C7 120.7(5) . .
N1 C8 C9 115.8(5) . .
C7 C8 C9 123.5(5) . .
N2 C9 C10 121.2(5) . .
N2 C9 C8 115.9(5) . .
C10 C9 C8 122.9(5) . .
C11 C10 C9 119.7(5) . .
C12 C11 C10 119.0(6) . .
C11 C12 C13 118.4(6) . .
N2 C13 C12 122.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.775(4) .
U1 O2 1.781(4) .
U1 O4 2.256(3) .
U1 O8 2.265(3) 2_655
U1 O6 2.273(3) 1_655
U1 O3 2.271(3) 2_645
Zn1 O7 1.894(4) 2
Zn1 O5 1.896(4) .
Zn1 N1 2.052(4) .
Zn1 N2 2.061(4) .
P1 O3 1.519(3) .
P1 O5 1.520(4) .
P1 O4 1.521(3) .
P1 C1 1.792(5) .
P2 O7 1.524(4) .
P2 O6 1.527(3) .
P2 O8 1.530(3) .
P2 C3 1.797(5) .
O3 U1 2.271(3) 2_655
O6 U1 2.273(3) 1_455
O7 Zn1 1.894(4) 2_545
O8 U1 2.265(3) 2_645
N1 C4 1.318(7) .
N1 C8 1.347(7) .
N2 C9 1.330(7) .
N2 C13 1.337(7) .
C1 C2 1.529(7) .
C2 C3 1.529(7) .
C4 C5 1.375(8) .
C5 C6 1.370(9) .
C6 C7 1.374(8) .
C7 C8 1.365(7) .
C8 C9 1.489(7) .
C9 C10 1.382(7) .
C10 C11 1.377(8) .
C11 C12 1.372(9) .
C12 C13 1.380(9) .
