#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:59:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179607 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/71/4507104.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_4507104
loop_
_publ_author_name
'Adelani, Pius O.'
'Albrecht-Schmitt, Thomas E.'
_publ_section_title
;
 Layered Uranyl Coordination Polymers Rigidly Pillared by Diphosphonates
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5800
_journal_paper_doi               10.1021/cg301387p
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C6 H4 O15 P2 Sr U2'
_chemical_formula_sum            'C6 H4 O15 P2 Sr U2'
_chemical_formula_weight         941.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1190(8)
_cell_length_b                   14.1051(16)
_cell_length_c                   17.698(2)
_cell_measurement_reflns_used    3019
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.30
_cell_volume                     1777.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1059
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10187
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    21.424
_exptl_absorpt_correction_T_max  0.3671
_exptl_absorpt_correction_T_min  0.1758
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.019
_refine_diff_density_max         2.085
_refine_diff_density_min         -1.873
_refine_diff_density_rms         0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1132
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0335
_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)+(0.0512P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                948
_reflns_number_total             1132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301387p_si_002.cif
_cod_data_source_block           final
_cod_original_sg_symbol_H-M      ' C m c m'
_cod_database_code               4507104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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 0.5000 0.23000(3) 0.865009(19) 0.01259(17) Uani 1 2 d S
Sr1 Sr 0.0000 0.27511(13) 0.7500 0.0229(4) Uani 1 4 d S
P1 P 0.0000 0.2124(2) 0.93622(14) 0.0115(6) Uani 1 2 d S
O1 O 0.5000 0.3574(6) 0.8637(4) 0.0186(18) Uani 1 2 d S
O2 O 0.5000 0.1029(6) 0.8600(4) 0.0153(16) Uani 1 2 d S
O3 O 0.1739(8) 0.2302(4) 0.8878(3) 0.0161(12) Uani 1 1 d .
O4 O 0.5000 0.2256(5) 0.9933(4) 0.0120(15) Uani 1 2 d S
O5 O 0.3284(9) 0.2335(5) 0.7500 0.0068(13) Uani 1 2 d SU
O6 O 0.160(2) 0.4318(12) 0.6964(8) 0.060(4) Uani 0.50 1 d PU
O7 O 0.0000 0.0897(12) 0.7500 0.054(4) Uani 1 4 d S
C1 C 0.0000 0.0914(8) 0.9678(5) 0.015(2) Uani 1 2 d S
C2 C 0.1675(9) 0.0450(6) 0.9841(4) 0.0211(17) Uani 1 1 d .
H2A H 0.2812 0.0747 0.9735 0.025 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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 176.4(3) . .
O1 U1 O4 92.3(3) . .
O2 U1 O4 91.3(3) . .
O1 U1 O3 90.07(14) . 12_655
O2 U1 O3 90.54(14) . 12_655
O4 U1 O3 80.13(13) . 12_655
O1 U1 O3 90.07(14) . .
O2 U1 O3 90.54(14) . .
O4 U1 O3 80.13(13) . .
O3 U1 O3 160.3(3) 12_655 .
O1 U1 O5 88.2(2) . 3_656
O2 U1 O5 88.8(2) . 3_656
O4 U1 O5 149.04(13) . 3_656
O3 U1 O5 68.91(18) 12_655 3_656
O3 U1 O5 130.83(18) . 3_656
O1 U1 O5 88.2(2) . .
O2 U1 O5 88.8(2) . .
O4 U1 O5 149.04(13) . .
O3 U1 O5 130.83(18) 12_655 .
O3 U1 O5 68.91(18) . .
O5 U1 O5 61.9(3) 3_656 .
O1 U1 U1 89.3(2) . 10_557
O2 U1 U1 87.2(2) . 10_557
O4 U1 U1 178.45(17) . 10_557
O3 U1 U1 99.87(13) 12_655 10_557
O3 U1 U1 99.87(13) . 10_557
O5 U1 U1 30.99(13) 3_656 10_557
O5 U1 U1 30.99(13) . 10_557
O1 U1 Sr1 80.83(11) . 1_655
O2 U1 Sr1 97.40(11) . 1_655
O4 U1 Sr1 119.64(3) . 1_655
O3 U1 Sr1 40.43(13) 12_655 1_655
O3 U1 Sr1 158.29(13) . 1_655
O5 U1 Sr1 30.12(13) 3_656 1_655
O5 U1 Sr1 91.01(13) . 1_655
U1 U1 Sr1 60.625(6) 10_557 1_655
O1 U1 Sr1 80.83(11) . .
O2 U1 Sr1 97.40(11) . .
O4 U1 Sr1 119.64(3) . .
O3 U1 Sr1 158.29(13) 12_655 .
O3 U1 Sr1 40.43(13) . .
O5 U1 Sr1 91.01(13) 3_656 .
O5 U1 Sr1 30.12(13) . .
U1 U1 Sr1 60.625(6) 10_557 .
Sr1 U1 Sr1 118.149(18) 1_655 .
O5 Sr1 O5 151.8(3) 3_556 .
O5 Sr1 O7 75.91(16) 3_556 .
O5 Sr1 O7 75.91(16) . .
O5 Sr1 O6 77.8(4) 3_556 12
O5 Sr1 O6 128.1(4) . 12
O7 Sr1 O6 146.2(3) . 12
O5 Sr1 O6 128.1(4) 3_556 10_557
O5 Sr1 O6 77.8(4) . 10_557
O7 Sr1 O6 146.2(3) . 10_557
O6 Sr1 O6 67.6(7) 12 10_557
O5 Sr1 O6 77.8(4) 3_556 3_556
O5 Sr1 O6 128.1(4) . 3_556
O7 Sr1 O6 146.2(3) . 3_556
O6 Sr1 O6 41.8(6) 12 3_556
O6 Sr1 O6 50.6(6) 10_557 3_556
O5 Sr1 O6 128.1(4) 3_556 .
O5 Sr1 O6 77.8(4) . .
O7 Sr1 O6 146.2(3) . .
O6 Sr1 O6 50.6(6) 12 .
O6 Sr1 O6 41.8(6) 10_557 .
O6 Sr1 O6 67.6(7) 3_556 .
O5 Sr1 O3 61.14(11) 3_556 12
O5 Sr1 O3 111.88(12) . 12
O7 Sr1 O3 76.95(12) . 12
O6 Sr1 O3 108.0(3) 12 12
O6 Sr1 O3 93.8(3) 10_557 12
O6 Sr1 O3 71.9(3) 3_556 12
O6 Sr1 O3 133.3(4) . 12
O5 Sr1 O3 111.88(12) 3_556 .
O5 Sr1 O3 61.15(11) . .
O7 Sr1 O3 76.95(12) . .
O6 Sr1 O3 133.3(4) 12 .
O6 Sr1 O3 71.9(3) 10_557 .
O6 Sr1 O3 93.8(3) 3_556 .
O6 Sr1 O3 108.0(3) . .
O3 Sr1 O3 52.3(2) 12 .
O5 Sr1 O3 61.15(11) 3_556 3_556
O5 Sr1 O3 111.88(12) . 3_556
O7 Sr1 O3 76.95(12) . 3_556
O6 Sr1 O3 71.9(3) 12 3_556
O6 Sr1 O3 133.3(4) 10_557 3_556
O6 Sr1 O3 108.0(3) 3_556 3_556
O6 Sr1 O3 93.8(3) . 3_556
O3 Sr1 O3 120.6(2) 12 3_556
O3 Sr1 O3 153.9(2) . 3_556
O5 Sr1 O3 111.88(12) 3_556 10_557
O5 Sr1 O3 61.15(11) . 10_557
O7 Sr1 O3 76.95(12) . 10_557
O6 Sr1 O3 93.8(3) 12 10_557
O6 Sr1 O3 108.0(3) 10_557 10_557
O6 Sr1 O3 133.3(4) 3_556 10_557
O6 Sr1 O3 71.9(3) . 10_557
O3 Sr1 O3 153.9(2) 12 10_557
O3 Sr1 O3 120.6(2) . 10_557
O3 Sr1 O3 52.3(2) 3_556 10_557
O5 Sr1 P1 86.38(4) 3_556 .
O5 Sr1 P1 86.38(4) . .
O7 Sr1 P1 74.98(6) . .
O6 Sr1 P1 124.0(3) 12 .
O6 Sr1 P1 82.6(3) 10_557 .
O6 Sr1 P1 82.6(3) 3_556 .
O6 Sr1 P1 124.0(3) . .
O3 Sr1 P1 26.17(11) 12 .
O3 Sr1 P1 26.17(11) . .
O3 Sr1 P1 141.31(13) 3_556 .
O3 Sr1 P1 141.31(13) 10_557 .
O4 P1 O3 111.4(3) 13_557 .
O4 P1 O3 111.4(3) 13_557 12
O3 P1 O3 108.4(4) . 12
O4 P1 C1 106.9(4) 13_557 .
O3 P1 C1 109.3(3) . .
O3 P1 C1 109.3(3) 12 .
O4 P1 Sr1 129.9(3) 13_557 .
O3 P1 Sr1 54.2(2) . .
O3 P1 Sr1 54.2(2) 12 .
C1 P1 Sr1 123.2(3) . .
P1 O3 U1 153.5(3) . .
P1 O3 Sr1 99.6(3) . .
U1 O3 Sr1 106.60(19) . .
P1 O4 U1 143.4(4) 13_557 .
U1 O5 U1 118.0(3) 10_557 .
U1 O5 Sr1 120.27(13) 10_557 .
U1 O5 Sr1 120.27(13) . .
C2 C1 C2 118.1(10) . 12
C2 C1 P1 120.8(5) . .
C2 C1 P1 120.8(5) 12 .
C2 C2 C1 120.9(5) 4_557 .
C2 C2 H2A 119.5 4_557 .
C1 C2 H2A 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.797(9) .
U1 O2 1.795(8) .
U1 O4 2.272(7) .
U1 O3 2.356(5) 12_655
U1 O3 2.356(5) .
U1 O5 2.374(3) 3_656
U1 O5 2.374(3) .
Sr1 O5 2.411(6) 3_556
Sr1 O5 2.411(6) .
Sr1 O7 2.616(17) .
Sr1 O6 2.660(17) 12
Sr1 O6 2.660(17) 10_557
Sr1 O6 2.660(17) 3_556
Sr1 O6 2.660(17) .
Sr1 O3 2.808(5) 12
Sr1 O3 2.808(5) .
Sr1 O3 2.808(5) 3_556
Sr1 O3 2.808(5) 10_557
P1 O4 1.523(7) 13_557
P1 O3 1.526(5) .
P1 O3 1.526(5) 12
P1 C1 1.796(12) .
O4 P1 1.523(7) 13_557
O5 U1 2.374(3) 10_557
C1 C2 1.390(9) .
C1 C2 1.390(9) 12
C2 C2 1.390(16) 4_557
C2 H2A 0.9300 .
