#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:01:04 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229241 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045409.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_7045409
loop_
_publ_author_name
'Yuan, Long'
'Huang, Keke'
'Feng, Wenchun'
'Li, Baiyan'
'Hou, Changmin'
'Ye, Kaiqi'
'Wu, Xiaofeng'
'Shi, Zhan'
'Wang, Shan'
'Feng, Shouhua'
_publ_section_title
;
 Design and synthesis of metal hydroxide three-dimensional inorganic
 cationic frameworks.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3339
_journal_page_last               3345
_journal_paper_doi               10.1039/c8dt00039e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'Cl6 Cr0.67 Dy14.34 Fe H42 Na O42'
_chemical_formula_weight         3369.89
_chemical_name_common            Dy,Fe,Cr-3d-ICF
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-12-13 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.21810(10)
_cell_length_b                   13.21810(10)
_cell_length_c                   13.21810(10)
_cell_measurement_reflns_used    5737
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      3.08
_cell_volume                     2309.44(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  Bruker
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5737
_diffrn_reflns_theta_full        29.04
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    23.776
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.6478
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2958
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.333
_refine_diff_density_min         -6.470
_refine_diff_density_rms         0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         558
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0257P)²+296.9582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                493
_reflns_number_total             558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00039e2.cif
_cod_data_source_block           y1
_cod_depositor_comments          'Adding full bibliography for 7045409.cif.'
_cod_original_sg_symbol_H-M      Im-3
_cod_database_code               7045409
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'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+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, 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+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, 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+1/2, x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-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+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -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+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -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+1/2, -x+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
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.35378(5) 0.33144(5) 0.0000 0.0104(2) Uani 1 2 d S . .
Cr1 Cr 0.2500 0.2500 0.2500 0.0582(13) Uani 0.2(17) 6 d SP . 1
Fe1 Fe 0.2500 0.2500 0.2500 0.0582(13) Uani 0.3(18) 6 d SP . 2
Dy2 Dy 0.2500 0.2500 0.2500 0.0582(13) Uani 0.58(10) 6 d SP . 3
O1 O 0.1885(8) 0.3973(8) 0.0000 0.012(2) Uani 1 2 d S . .
H1 H 0.1427 0.3424 0.0000 0.015 Uiso 1 2 d S . .
O2 O 0.3903(15) 0.5000 0.0000 0.039(5) Uani 1 4 d S . .
H2 H 0.4575 0.5000 0.0467 0.047 Uiso 0.50 2 d SP A -1
O3 O 0.1995(6) 0.1104(6) 0.3151(8) 0.030(2) Uani 1 1 d . . .
H3 H 0.1389 0.0739 0.2910 0.036 Uiso 1 1 d . . .
Cl1 Cl 0.5000 0.5000 -0.2633(5) 0.0296(14) Uani 1 4 d S . .
Na1 Na 0.5000 0.5000 -0.5000 0.022(5) Uani 1 24 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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
O2 Dy1 O3 141.1(2) . 31
O2 Dy1 O3 141.1(2) . 5
O3 Dy1 O3 77.5(4) 31 5
O2 Dy1 O1 80.5(5) . .
O3 Dy1 O1 94.2(3) 31 .
O3 Dy1 O1 94.2(3) 5 .
O2 Dy1 O1 86.3(5) . 41
O3 Dy1 O1 116.9(3) 31 41
O3 Dy1 O1 74.8(3) 5 41
O1 Dy1 O1 142.81(13) . 41
O2 Dy1 O1 86.3(5) . 19_554
O3 Dy1 O1 74.8(3) 31 19_554
O3 Dy1 O1 116.9(3) 5 19_554
O1 Dy1 O1 142.81(13) . 19_554
O1 Dy1 O1 69.7(4) 41 19_554
O2 Dy1 O3 76.9(3) . 37
O3 Dy1 O3 137.25(18) 31 37
O3 Dy1 O3 65.3(4) 5 37
O1 Dy1 O3 69.30(18) . 37
O1 Dy1 O3 73.9(3) 41 37
O1 Dy1 O3 140.6(3) 19_554 37
O2 Dy1 O3 76.9(3) . 14_554
O3 Dy1 O3 65.3(4) 31 14_554
O3 Dy1 O3 137.25(18) 5 14_554
O1 Dy1 O3 69.30(18) . 14_554
O1 Dy1 O3 140.6(3) 41 14_554
O1 Dy1 O3 73.9(3) 19_554 14_554
O3 Dy1 O3 133.8(4) 37 14_554
O2 Dy1 Dy2 111.06(15) . 14_554
O3 Dy1 Dy2 31.8(2) 31 14_554
O3 Dy1 Dy2 104.9(2) 5 14_554
O1 Dy1 Dy2 76.45(10) . 14_554
O1 Dy1 Dy2 140.5(2) 41 14_554
O1 Dy1 Dy2 76.2(2) 19_554 14_554
O3 Dy1 Dy2 143.08(17) 37 14_554
O3 Dy1 Dy2 34.17(19) 14_554 14_554
O2 Dy1 Dy1 64.4(4) . 47_554
O3 Dy1 Dy1 88.8(2) 31 47_554
O3 Dy1 Dy1 127.6(2) 5 47_554
O1 Dy1 Dy1 36.05(12) . 47_554
O1 Dy1 Dy1 150.7(2) 41 47_554
O1 Dy1 Dy1 107.2(2) 19_554 47_554
O3 Dy1 Dy1 97.25(18) 37 47_554
O3 Dy1 Dy1 36.74(18) 14_554 47_554
Dy2 Dy1 Dy1 59.139(2) 14_554 47_554
O2 Dy1 Dy1 121.2(4) . 19_554
O3 Dy1 Dy1 43.0(2) 31 19_554
O3 Dy1 Dy1 89.8(2) 5 19_554
O1 Dy1 Dy1 134.82(14) . 19_554
O1 Dy1 Dy1 81.4(2) 41 19_554
O1 Dy1 Dy1 35.6(2) 19_554 19_554
O3 Dy1 Dy1 148.55(18) 37 19_554
O3 Dy1 Dy1 77.52(18) 14_554 19_554
Dy2 Dy1 Dy1 59.139(2) 14_554 19_554
Dy1 Dy1 Dy1 113.590(14) 47_554 19_554
O3 Cr1 O3 101.7(3) 37 45
O3 Cr1 O3 78.3(3) 37 5
O3 Cr1 O3 78.3(3) 45 5
O3 Cr1 O3 101.7(3) 37 41
O3 Cr1 O3 101.7(3) 45 41
O3 Cr1 O3 180.0(6) 5 41
O3 Cr1 O3 180.000(1) 37 .
O3 Cr1 O3 78.3(3) 45 .
O3 Cr1 O3 101.7(3) 5 .
O3 Cr1 O3 78.3(3) 41 .
O3 Cr1 O3 78.3(3) 37 9
O3 Cr1 O3 180.0(2) 45 9
O3 Cr1 O3 101.7(3) 5 9
O3 Cr1 O3 78.3(3) 41 9
O3 Cr1 O3 101.7(3) . 9
Dy1 O1 Dy1 108.3(3) . 45
Dy1 O1 Dy1 108.3(3) . 47_554
Dy1 O1 Dy1 108.8(4) 45 47_554
Dy1 O1 H1 108.1 . .
Dy1 O1 H1 111.5 45 .
Dy1 O1 H1 111.5 47_554 .
Dy1 O2 Dy1 155.5(10) 27_565 .
Dy1 O2 H2 100.0 27_565 .
Dy1 O2 H2 100.0 . .
Cr1 O3 Dy1 113.2(4) . 9
Cr1 O3 Dy1 101.7(3) . 37
Dy1 O3 Dy1 100.3(3) 9 37
Cr1 O3 H3 122.9 . .
Dy1 O3 H3 111.8 9 .
Dy1 O3 H3 102.9 37 .
Cl1 Na1 Cl1 90.000(1) 5_654 9_564
Cl1 Na1 Cl1 90.0 5_654 .
Cl1 Na1 Cl1 90.0 9_564 .
Cl1 Na1 Cl1 90.0 5_654 25_664
Cl1 Na1 Cl1 90.0 9_564 25_664
Cl1 Na1 Cl1 180.0 . 25_664
Cl1 Na1 Cl1 90.0 5_654 33_655
Cl1 Na1 Cl1 180.0 9_564 33_655
Cl1 Na1 Cl1 90.0 . 33_655
Cl1 Na1 Cl1 90.0 25_664 33_655
Cl1 Na1 Cl1 180.0 5_654 29_565
Cl1 Na1 Cl1 90.0 9_564 29_565
Cl1 Na1 Cl1 90.0 . 29_565
Cl1 Na1 Cl1 90.0 25_664 29_565
Cl1 Na1 Cl1 90.0 33_655 29_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.280(4) .
Dy1 O3 2.330(8) 31
Dy1 O3 2.330(8) 5
Dy1 O1 2.352(10) .
Dy1 O1 2.377(6) 41
Dy1 O1 2.377(6) 19_554
Dy1 O3 2.657(10) 37
Dy1 O3 2.657(10) 14_554
Dy1 Dy2 3.7364(3) 14_554
Dy1 Dy1 3.83323(10) 47_554
Dy1 Dy1 3.83323(10) 19_554
Cr1 O3 2.143(9) 37
Cr1 O3 2.143(9) 45
Cr1 O3 2.143(9) 5
Cr1 O3 2.143(9) 41
Cr1 O3 2.143(9) .
Cr1 O3 2.143(9) 9
O1 Dy1 2.377(6) 45
O1 Dy1 2.377(6) 47_554
O1 H1 0.9457 .
O2 Dy1 2.280(4) 27_565
O2 H2 1.0815 .
O3 Dy1 2.330(8) 9
O3 Dy1 2.657(10) 37
O3 H3 0.9881 .
Cl1 Na1 3.128(7) .
Na1 Cl1 3.128(7) 5_654
Na1 Cl1 3.128(7) 9_564
Na1 Cl1 3.128(7) 25_664
Na1 Cl1 3.128(7) 33_655
Na1 Cl1 3.128(7) 29_565
