#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:46:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180215 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/01/7110106.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_7110106
loop_
_publ_author_name
'Fa-Nian Shi'
'Filipe A. Almeida Paz'
'Paulo Ribeiro-Claro'
'Joao Rocha'
_publ_section_title
;
 Transposition of chirality from diphosphonate metal-organic framework
 precursors onto porous lanthanide pyrophosphates
;
_journal_name_full               Chem.Commun.
_journal_page_first              11668
_journal_paper_doi               10.1039/c3cc46503a
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_sum            'C H2.33 O6.67 P2 Y1.33'
_chemical_formula_weight         301.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           199
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_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            12
_cell_length_a                   13.5171(2)
_cell_length_b                   13.5171(2)
_cell_length_c                   13.5171(2)
_cell_measurement_reflns_used    5193
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.16
_cell_measurement_theta_min      3.01
_cell_volume                     2469.74(6)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11402
_diffrn_reflns_theta_full        32.43
_diffrn_reflns_theta_max         32.43
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    9.774
_exptl_absorpt_correction_T_max  0.4415
_exptl_absorpt_correction_T_min  0.3867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.141
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.227
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0462
_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)+(0.0775P)²+4.8505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                1301
_reflns_number_total             1479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46503a.txt
_cod_data_source_block           publication_text
_cod_original_sg_symbol_H-M      I2(1)3
_cod_database_code               7110106
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
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
Y1 Y 0.18277(3) 0.68277(3) 0.81723(3) 0.01517(18) Uani 1 3 d S
Y2 Y 0.03178(4) 0.53178(4) 0.96822(4) 0.0232(2) Uani 1 3 d S
P1 P 0.10719(10) 0.77187(10) 1.05248(10) 0.0186(3) Uani 1 1 d .
O1 O 0.1127(3) 0.6910(3) 0.9727(3) 0.0235(8) Uani 1 1 d .
O2 O -0.0963(3) 0.6278(3) 1.0062(5) 0.0377(11) Uani 1 1 d .
O3 O 0.1243(3) 0.8100(4) 0.7362(4) 0.0349(11) Uani 1 1 d .
O4 O -0.0701(5) 0.4299(5) 1.0701(5) 0.058(3) Uani 1 3 d S
H4A H -0.0488 0.3836 1.1113 0.070 Uiso 0.33 1 d PR
H4B H -0.0601 0.4890 1.0920 0.070 Uiso 0.33 1 d PR
C1 C 0.0000 0.7500 1.1137(6) 0.0268(16) Uani 1 2 d S
H1 H 0.0000 0.7500 1.1840 0.032 Uiso 1 2 calc SR
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'
Y Y -2.7962 3.5667 '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
O3 Y1 O3 94.08(16) . 11_466
O3 Y1 O3 94.08(16) . 8_656
O3 Y1 O3 94.08(16) 11_466 8_656
O3 Y1 O1 105.66(16) . .
O3 Y1 O1 88.25(17) 11_466 .
O3 Y1 O1 159.91(18) 8_656 .
O3 Y1 O1 159.91(18) . 11_466
O3 Y1 O1 105.66(16) 11_466 11_466
O3 Y1 O1 88.25(17) 8_656 11_466
O1 Y1 O1 71.95(17) . 11_466
O3 Y1 O1 88.25(17) . 8_656
O3 Y1 O1 159.91(18) 11_466 8_656
O3 Y1 O1 105.66(16) 8_656 8_656
O1 Y1 O1 71.95(17) . 8_656
O1 Y1 O1 71.95(17) 11_466 8_656
O3 Y1 Y2 122.32(12) . .
O3 Y1 Y2 122.32(12) 11_466 .
O3 Y1 Y2 122.32(12) 8_656 .
O1 Y1 Y2 42.71(11) . .
O1 Y1 Y2 42.71(11) 11_466 .
O1 Y1 Y2 42.71(11) 8_656 .
O2 Y2 O2 114.17(10) . 11_466
O2 Y2 O2 114.17(10) . 8_656
O2 Y2 O2 114.17(10) 11_466 8_656
O2 Y2 O4 75.77(13) . .
O2 Y2 O4 75.77(13) 11_466 .
O2 Y2 O4 75.77(13) 8_656 .
O2 Y2 O1 85.52(18) . 8_656
O2 Y2 O1 144.39(16) 11_466 8_656
O2 Y2 O1 80.01(15) 8_656 8_656
O4 Y2 O1 139.60(9) . 8_656
O2 Y2 O1 80.01(15) . .
O2 Y2 O1 85.52(18) 11_466 .
O2 Y2 O1 144.39(16) 8_656 .
O4 Y2 O1 139.60(9) . .
O1 Y2 O1 68.30(14) 8_656 .
O2 Y2 O1 144.39(16) . 11_466
O2 Y2 O1 80.01(15) 11_466 11_466
O2 Y2 O1 85.52(18) 8_656 11_466
O4 Y2 O1 139.60(9) . 11_466
O1 Y2 O1 68.30(14) 8_656 11_466
O1 Y2 O1 68.30(14) . 11_466
O2 Y2 Y1 104.23(13) . .
O2 Y2 Y1 104.23(13) 11_466 .
O2 Y2 Y1 104.23(13) 8_656 .
O4 Y2 Y1 180.00(14) . .
O1 Y2 Y1 40.40(9) 8_656 .
O1 Y2 Y1 40.40(9) . .
O1 Y2 Y1 40.40(9) 11_466 .
O2 Y2 H4B 62.0 . .
O2 Y2 H4B 70.8 11_466 .
O2 Y2 H4B 96.4 8_656 .
O4 Y2 H4B 21.1 . .
O1 Y2 H4B 142.8 8_656 .
O1 Y2 H4B 118.6 . .
O1 Y2 H4B 148.8 11_466 .
Y1 Y2 H4B 158.9 . .
O3 P1 O2 114.4(3) 24_565 14_464
O3 P1 O1 111.7(2) 24_565 .
O2 P1 O1 110.8(3) 14_464 .
O3 P1 C1 108.2(3) 24_565 .
O2 P1 C1 106.1(2) 14_464 .
O1 P1 C1 105.1(2) . .
P1 O1 Y1 133.9(3) . .
P1 O1 Y2 129.0(2) . .
Y1 O1 Y2 96.89(14) . .
P1 O2 Y2 134.5(3) 14_464 .
P1 O3 Y1 149.9(3) 18_356 .
Y2 O4 H4A 125.7 . .
Y2 O4 H4B 64.7 . .
H4A O4 H4B 112.8 . .
P1 C1 P1 121.6(5) 14_464 .
P1 C1 H1 119.2 14_464 .
P1 C1 H1 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O3 2.186(5) .
Y1 O3 2.186(5) 11_466
Y1 O3 2.186(5) 8_656
Y1 O1 2.308(4) .
Y1 O1 2.308(4) 11_466
Y1 O1 2.308(4) 8_656
Y1 Y2 3.5351(13) .
Y2 O2 2.224(5) .
Y2 O2 2.224(5) 11_466
Y2 O2 2.224(5) 8_656
Y2 O4 2.386(12) .
Y2 O1 2.415(4) 8_656
Y2 O1 2.415(4) .
Y2 O1 2.415(4) 11_466
Y2 H4B 2.1629 .
P1 O3 1.486(4) 24_565
P1 O2 1.500(5) 14_464
P1 O1 1.537(4) .
P1 C1 1.694(5) .
O2 P1 1.500(5) 14_464
O3 P1 1.486(4) 18_356
O4 H4A 0.8853 .
O4 H4B 0.8628 .
C1 P1 1.694(4) 14_464
C1 H1 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Y1 Y2 O2 -22.7(2) . .
O3 Y1 Y2 O2 97.3(2) 11_466 .
O3 Y1 Y2 O2 -142.7(2) 8_656 .
O1 Y1 Y2 O2 55.0(2) . .
O1 Y1 Y2 O2 175.0(2) 11_466 .
O1 Y1 Y2 O2 -65.0(2) 8_656 .
O3 Y1 Y2 O2 -142.7(2) . 11_466
O3 Y1 Y2 O2 -22.7(2) 11_466 11_466
O3 Y1 Y2 O2 97.3(2) 8_656 11_466
O1 Y1 Y2 O2 -65.0(2) . 11_466
O1 Y1 Y2 O2 55.0(2) 11_466 11_466
O1 Y1 Y2 O2 175.0(2) 8_656 11_466
O3 Y1 Y2 O2 97.3(2) . 8_656
O3 Y1 Y2 O2 -142.7(2) 11_466 8_656
O3 Y1 Y2 O2 -22.7(2) 8_656 8_656
O1 Y1 Y2 O2 175.0(2) . 8_656
O1 Y1 Y2 O2 -65.0(2) 11_466 8_656
O1 Y1 Y2 O2 55.0(2) 8_656 8_656
O3 Y1 Y2 O4 23(100) . .
O3 Y1 Y2 O4 143(100) 11_466 .
O3 Y1 Y2 O4 -97(100) 8_656 .
O1 Y1 Y2 O4 100(100) . .
O1 Y1 Y2 O4 -140(100) 11_466 .
O1 Y1 Y2 O4 -20(100) 8_656 .
O3 Y1 Y2 O1 42.4(2) . 8_656
O3 Y1 Y2 O1 162.4(2) 11_466 8_656
O3 Y1 Y2 O1 -77.6(2) 8_656 8_656
O1 Y1 Y2 O1 120.0 . 8_656
O1 Y1 Y2 O1 -120.0 11_466 8_656
O3 Y1 Y2 O1 -77.6(2) . .
O3 Y1 Y2 O1 42.4(2) 11_466 .
O3 Y1 Y2 O1 162.4(2) 8_656 .
O1 Y1 Y2 O1 120.0 11_466 .
O1 Y1 Y2 O1 -120.0 8_656 .
O3 Y1 Y2 O1 162.4(2) . 11_466
O3 Y1 Y2 O1 -77.6(2) 11_466 11_466
O3 Y1 Y2 O1 42.4(2) 8_656 11_466
O1 Y1 Y2 O1 -120.0 . 11_466
O1 Y1 Y2 O1 120.0 8_656 11_466
O3 P1 O1 Y1 -92.2(4) 24_565 .
O2 P1 O1 Y1 36.5(4) 14_464 .
C1 P1 O1 Y1 150.7(3) . .
O3 P1 O1 Y2 94.7(4) 24_565 .
O2 P1 O1 Y2 -136.5(3) 14_464 .
C1 P1 O1 Y2 -22.3(4) . .
O3 Y1 O1 P1 -53.6(4) . .
O3 Y1 O1 P1 40.2(3) 11_466 .
O3 Y1 O1 P1 137.3(4) 8_656 .
O1 Y1 O1 P1 147.3(4) 11_466 .
O1 Y1 O1 P1 -136.4(4) 8_656 .
Y2 Y1 O1 P1 -174.5(4) . .
O3 Y1 O1 Y2 120.99(19) . .
O3 Y1 O1 Y2 -145.26(17) 11_466 .
O3 Y1 O1 Y2 -48.1(5) 8_656 .
O1 Y1 O1 Y2 -38.16(5) 11_466 .
O1 Y1 O1 Y2 38.16(5) 8_656 .
O2 Y2 O1 P1 48.6(3) . .
O2 Y2 O1 P1 -66.9(3) 11_466 .
O2 Y2 O1 P1 166.5(3) 8_656 .
O4 Y2 O1 P1 -5.1(4) . .
O1 Y2 O1 P1 137.8(4) 8_656 .
O1 Y2 O1 P1 -147.9(4) 11_466 .
Y1 Y2 O1 P1 174.9(4) . .
O2 Y2 O1 Y1 -126.3(2) . .
O2 Y2 O1 Y1 118.18(17) 11_466 .
O2 Y2 O1 Y1 -8.4(4) 8_656 .
O4 Y2 O1 Y1 180.0 . .
O1 Y2 O1 Y1 -37.17(4) 8_656 .
O1 Y2 O1 Y1 37.17(4) 11_466 .
O2 Y2 O2 P1 58.0(7) 11_466 14_464
O2 Y2 O2 P1 -168.1(4) 8_656 14_464
O4 Y2 O2 P1 125.0(5) . 14_464
O1 Y2 O2 P1 -91.1(5) 8_656 14_464
O1 Y2 O2 P1 -22.4(5) . 14_464
O1 Y2 O2 P1 -49.4(7) 11_466 14_464
Y1 Y2 O2 P1 -55.0(5) . 14_464
O3 Y1 O3 P1 -101.7(9) 11_466 18_356
O3 Y1 O3 P1 163.9(8) 8_656 18_356
O1 Y1 O3 P1 -12.4(8) . 18_356
O1 Y1 O3 P1 67.8(10) 11_466 18_356
O1 Y1 O3 P1 58.3(7) 8_656 18_356
Y2 Y1 O3 P1 31.1(8) . 18_356
O3 P1 C1 P1 -166.5(2) 24_565 14_464
O2 P1 C1 P1 70.4(2) 14_464 14_464
O1 P1 C1 P1 -47.02(18) . 14_464
