#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/01/7110110.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_7110110
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 H3 Er2 O11.5 P3'
_chemical_formula_weight         626.46
_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            8
_cell_length_a                   13.4154(2)
_cell_length_b                   13.4154(2)
_cell_length_c                   13.4154(2)
_cell_measurement_reflns_used    4634
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.15
_cell_volume                     2414.41(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      150(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  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14034
_diffrn_reflns_theta_full        30.45
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    14.253
_exptl_absorpt_correction_T_max  0.3951
_exptl_absorpt_correction_T_min  0.3298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.920
_refine_diff_density_min         -2.259
_refine_diff_density_rms         0.373
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1232
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0402
_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)+(0.0357P)²+72.6784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                912
_reflns_number_total             1232
_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_original_formula_sum        'C H3 Er2 O11.50 P3'
_cod_database_code               7110110
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
Er1 Er 0.18513(4) 0.68513(4) 0.81487(4) 0.0175(2) Uani 1 3 d S
Er2 Er 0.03164(4) 0.53164(4) 0.96836(4) 0.0232(3) Uani 1 3 d S
P1 P 0.2714(3) 0.4480(3) 0.8955(3) 0.0200(6) Uani 1 1 d .
O1 O 0.1919(7) 0.5284(7) 0.8866(6) 0.0229(18) Uani 1 1 d .
O2 O 0.3743(7) 0.4935(8) 0.9030(7) 0.030(2) Uani 1 1 d .
O3 O 0.2500 0.3932(10) 1.0000 0.031(3) Uani 1 2 d S
O4 O 0.2626(7) 0.3700(7) 0.8183(8) 0.025(2) Uani 1 1 d .
O1M O -0.0698(8) 0.4302(8) 1.0698(8) 0.064(7) Uani 1 3 d SD
C1M C -0.045(4) 0.3323(17) 1.101(4) 0.043(13) Uani 0.33 1 d PDU
H1M1 H -0.1051 0.2904 1.0988 0.065 Uiso 0.33 1 calc PR
H1M2 H -0.0197 0.3344 1.1695 0.065 Uiso 0.33 1 calc PR
H1M3 H 0.0056 0.3045 1.0569 0.065 Uiso 0.33 1 calc PR
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'
Er Er -0.2586 4.9576 '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
O4 Er1 O4 92.8(3) 17_455 16_456
O4 Er1 O4 92.8(3) 17_455 22_545
O4 Er1 O4 92.8(3) 16_456 22_545
O4 Er1 O1 105.0(3) 17_455 .
O4 Er1 O1 90.8(3) 16_456 .
O4 Er1 O1 161.7(3) 22_545 .
O4 Er1 O1 161.7(3) 17_455 11_466
O4 Er1 O1 105.0(3) 16_456 11_466
O4 Er1 O1 90.8(3) 22_545 11_466
O1 Er1 O1 71.0(3) . 11_466
O4 Er1 O1 90.8(3) 17_455 8_656
O4 Er1 O1 161.7(3) 16_456 8_656
O4 Er1 O1 105.0(3) 22_545 8_656
O1 Er1 O1 71.0(3) . 8_656
O1 Er1 O1 71.0(3) 11_466 8_656
O4 Er1 Er2 123.3(2) 17_455 .
O4 Er1 Er2 123.3(2) 16_456 .
O4 Er1 Er2 123.3(2) 22_545 .
O1 Er1 Er2 42.1(2) . .
O1 Er1 Er2 42.1(2) 11_466 .
O1 Er1 Er2 42.1(2) 8_656 .
O2 Er2 O2 113.7(2) 21_445 15_546
O2 Er2 O2 113.7(2) 21_445 18_356
O2 Er2 O2 113.7(2) 15_546 18_356
O2 Er2 O1M 75.2(2) 21_445 .
O2 Er2 O1M 75.2(2) 15_546 .
O2 Er2 O1M 75.2(2) 18_356 .
O2 Er2 O1 86.1(3) 21_445 .
O2 Er2 O1 80.9(3) 15_546 .
O2 Er2 O1 144.6(3) 18_356 .
O1M Er2 O1 140.0(2) . .
O2 Er2 O1 144.6(3) 21_445 8_656
O2 Er2 O1 86.1(3) 15_546 8_656
O2 Er2 O1 80.9(3) 18_356 8_656
O1M Er2 O1 140.0(2) . 8_656
O1 Er2 O1 67.6(3) . 8_656
O2 Er2 O1 80.9(3) 21_445 11_466
O2 Er2 O1 144.6(3) 15_546 11_466
O2 Er2 O1 86.1(3) 18_356 11_466
O1M Er2 O1 140.0(2) . 11_466
O1 Er2 O1 67.6(3) . 11_466
O1 Er2 O1 67.6(3) 8_656 11_466
O2 Er2 Er1 104.8(2) 21_445 .
O2 Er2 Er1 104.8(2) 15_546 .
O2 Er2 Er1 104.8(2) 18_356 .
O1M Er2 Er1 180.0(2) . .
O1 Er2 Er1 40.0(2) . .
O1 Er2 Er1 40.0(2) 8_656 .
O1 Er2 Er1 40.0(2) 11_466 .
O4 P1 O2 114.0(5) . .
O4 P1 O1 113.0(5) . .
O2 P1 O1 111.0(6) . .
O4 P1 O3 105.9(6) . .
O2 P1 O3 106.8(5) . .
O1 P1 O3 105.5(5) . .
P1 O1 Er1 134.8(5) . .
P1 O1 Er2 127.0(5) . .
Er1 O1 Er2 97.9(3) . .
P1 O2 Er2 132.1(6) . 15_546
P1 O3 P1 125.7(9) 15_546 .
P1 O4 Er1 147.9(6) . 16_456
C1M O1M C1M 90(3) 11_466 8_656
C1M O1M C1M 90(3) 11_466 .
C1M O1M C1M 90(3) 8_656 .
C1M O1M Er2 125(2) 11_466 .
C1M O1M Er2 125(2) 8_656 .
C1M O1M Er2 125(2) . .
O1M C1M H1M1 109.5 . .
O1M C1M H1M2 109.5 . .
H1M1 C1M H1M2 109.5 . .
O1M C1M H1M3 109.5 . .
H1M1 C1M H1M3 109.5 . .
H1M2 C1M H1M3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O4 2.195(10) 17_455
Er1 O4 2.195(10) 16_456
Er1 O4 2.195(10) 22_545
Er1 O1 2.314(9) .
Er1 O1 2.314(9) 11_466
Er1 O1 2.314(9) 8_656
Er1 Er2 3.5666(14) .
Er2 O2 2.197(10) 21_445
Er2 O2 2.197(10) 15_546
Er2 O2 2.197(10) 18_356
Er2 O1M 2.356(19) .
Er2 O1 2.414(9) .
Er2 O1 2.414(9) 8_656
Er2 O1 2.414(9) 11_466
P1 O4 1.477(10) .
P1 O2 1.513(10) .
P1 O1 1.522(9) .
P1 O3 1.609(7) .
O2 Er2 2.198(10) 15_546
O3 P1 1.609(7) 15_546
O4 Er1 2.195(10) 16_456
O1M C1M 1.4180(11) 11_466
O1M C1M 1.4180(10) 8_656
O1M C1M 1.4180(10) .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
