#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:38:54 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239977 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/06/4350650.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_4350650
loop_
_publ_author_name
'Huang, Xiao-feng'
'Ma, Jing-xin'
'Liu, Wei-sheng'
_publ_section_title
;
 Lanthanide metalloligand strategy toward d-f heterometallic metal-organic
 frameworks: magnetism and symmetric-dependent luminescent properties.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5922
_journal_page_last               5930
_journal_paper_doi               10.1021/ic403080n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C24 H48 Cd3 Eu2 O42'
_chemical_formula_weight         1649.74
_space_group_IT_number           192
_space_group_name_Hall           '-P 6 2c'
_space_group_name_H-M_alt        'P 6/m c c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 6/m c c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.7695(16)
_cell_length_b                   12.7695(16)
_cell_length_c                   17.727(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2503.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9860
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    3.836
_exptl_absorpt_correction_T_max  0.2658
_exptl_absorpt_correction_T_min  0.2500
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.47
_refine_diff_density_max         1.781
_refine_diff_density_min         -4.860
_refine_diff_density_rms         0.344
_refine_ls_extinction_coef       0.0029(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         831
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.443
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0847
_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)+(0.1264P)²+235.1686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2740
_refine_ls_wR_factor_ref         0.2810
_reflns_number_gt                664
_reflns_number_total             831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403080n_si_002.cif
_cod_data_source_block           2d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P6/mcc
_cod_database_code               4350650
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.6667 0.3333 0.2500 0.0213(11) Uani 1 6 d S . .
Cd1 Cd 1.0000 0.5000 0.0000 0.0355(14) Uani 1 4 d S . .
O1 O 0.9406(19) 0.350(2) 0.0846(11) 0.048(5) Uani 1 1 d . A .
O2 O 0.8201(18) 0.3875(18) 0.1543(10) 0.038(4) Uani 1 1 d . A .
O3 O 0.7798(13) 0.2202(13) 0.2500 0.047(7) Uani 1 2 d S . .
O4 O 0.815(3) 0.486(3) 0.0000 0.055(9) Uani 1 2 d S . .
H4 H 0.7769 0.4456 0.0386 0.08(15) Uiso 1 1 d R . .
O5 O 1.0000 0.5000 0.2500 0.059(15) Uani 1 4 d S . .
H5 H 0.9383 0.4613 0.2219 0.070 Uiso 0.50 1 d PR . .
O6 O 1.0000 0.0000 1.0000 0.031(14) Uani 1 12 d S . .
H6A H 0.9900 0.0579 1.0145 0.2(14) Uiso 0.08 1 d PRU . .
H6B H 1.0000 0.0000 0.9521 0.2(14) Uiso 0.50 6 d SPRU . .
O7 O 0.0000 1.0000 0.779(3) 0.032(10) Uani 1 6 d S . .
H7 H 0.0397 0.9643 0.7891 0.039 Uiso 0.33 1 d PR . .
C1 C 0.873(3) 0.331(3) 0.1406(16) 0.044(7) Uani 1 1 d . . .
C2 C 0.824(6) 0.202(6) 0.178(3) 0.042(10) Uani 0.52(5) 1 d P A 1
H2A H 0.7592 0.1394 0.1482 0.18(16) Uiso 0.52(5) 1 calc PRU A 1
H2B H 0.8878 0.1832 0.1847 0.06(16) Uiso 0.52(5) 1 calc PRU A 1
C2' C 0.898(6) 0.277(6) 0.210(4) 0.042(10) Uani 0.48(5) 1 d P A 2
H2'1 H 0.9206 0.2177 0.1959 0.25(16) Uiso 0.48(5) 1 calc PRU A 2
H2'2 H 0.9619 0.3396 0.2403 0.10(16) Uiso 0.48(5) 1 calc PRU A 2
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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 Eu1 O2 151.3(10) 12 3_665
O2 Eu1 O2 90.8(10) 12 .
O2 Eu1 O2 76.1(7) 3_665 .
O2 Eu1 O2 76.1(7) 12 10_665
O2 Eu1 O2 90.8(10) 3_665 10_665
O2 Eu1 O2 126.0(9) . 10_665
O2 Eu1 O2 126.0(9) 12 2_655
O2 Eu1 O2 76.1(7) 3_665 2_655
O2 Eu1 O2 76.1(7) . 2_655
O2 Eu1 O2 151.3(10) 10_665 2_655
O2 Eu1 O2 76.1(7) 12 11_655
O2 Eu1 O2 126.0(9) 3_665 11_655
O2 Eu1 O2 151.3(10) . 11_655
O2 Eu1 O2 76.1(7) 10_665 11_655
O2 Eu1 O2 90.8(10) 2_655 11_655
O2 Eu1 O3 75.6(5) 12 .
O2 Eu1 O3 75.6(5) 3_665 .
O2 Eu1 O3 63.0(4) . .
O2 Eu1 O3 63.0(4) 10_665 .
O2 Eu1 O3 134.6(5) 2_655 .
O2 Eu1 O3 134.6(5) 11_655 .
O2 Eu1 O3 134.6(5) 12 3_665
O2 Eu1 O3 63.0(4) 3_665 3_665
O2 Eu1 O3 134.6(5) . 3_665
O2 Eu1 O3 75.6(5) 10_665 3_665
O2 Eu1 O3 75.6(5) 2_655 3_665
O2 Eu1 O3 63.0(4) 11_655 3_665
O3 Eu1 O3 120.000(1) . 3_665
O2 Eu1 O3 63.0(4) 12 2_655
O2 Eu1 O3 134.6(5) 3_665 2_655
O2 Eu1 O3 75.6(5) . 2_655
O2 Eu1 O3 134.6(5) 10_665 2_655
O2 Eu1 O3 63.0(4) 2_655 2_655
O2 Eu1 O3 75.6(5) 11_655 2_655
O3 Eu1 O3 120.000(3) . 2_655
O3 Eu1 O3 120.000(1) 3_665 2_655
O1 Cd1 O1 180.0(12) 16 4_765
O1 Cd1 O1 83.6(12) 16 .
O1 Cd1 O1 96.4(12) 4_765 .
O1 Cd1 O1 96.4(12) 16 13_765
O1 Cd1 O1 83.6(12) 4_765 13_765
O1 Cd1 O1 180.0(12) . 13_765
O1 Cd1 O4 87.8(9) 16 13_765
O1 Cd1 O4 92.2(9) 4_765 13_765
O1 Cd1 O4 87.8(9) . 13_765
O1 Cd1 O4 92.2(9) 13_765 13_765
O1 Cd1 O4 92.2(9) 16 .
O1 Cd1 O4 87.8(9) 4_765 .
O1 Cd1 O4 92.2(9) . .
O1 Cd1 O4 87.8(9) 13_765 .
O4 Cd1 O4 180.000(1) 13_765 .
C1 O1 Cd1 127(2) . .
C1 O2 Eu1 124.9(18) . .
C2 O3 C2 124(5) 10_665 .
C2 O3 C2' 107(3) 10_665 .
C2 O3 C2' 44(3) . .
C2 O3 C2' 44(3) 10_665 10_665
C2 O3 C2' 107(3) . 10_665
C2' O3 C2' 126(5) . 10_665
C2 O3 Eu1 118(2) 10_665 .
C2 O3 Eu1 118(2) . .
C2' O3 Eu1 117(3) . .
C2' O3 Eu1 117(3) 10_665 .
Cd1 O4 H4 108.0 . .
H6A O6 H6B 107.6 . .
O7 O7 H7 101.6 7_466 .
O2 C1 O1 124(3) . .
O2 C1 C2' 114(3) . .
O1 C1 C2' 116(3) . .
O2 C1 C2 118(3) . .
O1 C1 C2 114(3) . .
C2' C1 C2 42(3) . .
O3 C2 C1 101(4) . .
O3 C2 H2A 111.6 . .
C1 C2 H2A 111.6 . .
O3 C2 H2B 111.6 . .
C1 C2 H2B 111.6 . .
H2A C2 H2B 109.4 . .
O3 C2' C1 103(4) . .
O3 C2' H2'1 111.3 . .
C1 C2' H2'1 111.3 . .
O3 C2' H2'2 111.3 . .
C1 C2' H2'2 111.3 . .
H2'1 C2' H2'2 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O2 2.417(18) 12
Eu1 O2 2.417(18) 3_665
Eu1 O2 2.417(18) .
Eu1 O2 2.417(18) 10_665
Eu1 O2 2.417(18) 2_655
Eu1 O2 2.417(18) 11_655
Eu1 O3 2.50(3) .
Eu1 O3 2.50(3) 3_665
Eu1 O3 2.50(3) 2_655
Cd1 O1 2.25(2) 16
Cd1 O1 2.25(2) 4_765
Cd1 O1 2.25(2) .
Cd1 O1 2.25(2) 13_765
Cd1 O4 2.27(3) 13_765
Cd1 O4 2.27(3) .
O1 C1 1.26(3) .
O2 C1 1.24(4) .
O3 C2 1.46(6) 10_665
O3 C2 1.46(6) .
O3 C2' 1.49(6) .
O3 C2' 1.49(6) 10_665
O4 H4 0.8498 .
O5 H5 0.8504 .
O6 H6A 0.8508 .
O6 H6B 0.8493 .
O7 O7 1.04(10) 7_466
O7 H7 0.8508 .
C1 C2' 1.51(7) .
C1 C2 1.58(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2' H2'1 0.9700 .
C2' H2'2 0.9700 .
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
O1 Cd1 O1 C1 -131(2) 16 .
O1 Cd1 O1 C1 49(2) 4_765 .
O1 Cd1 O1 C1 0(100) 13_765 .
O4 Cd1 O1 C1 141(3) 13_765 .
O4 Cd1 O1 C1 -39(3) . .
O2 Eu1 O2 C1 83(2) 12 .
O2 Eu1 O2 C1 -71(3) 3_665 .
O2 Eu1 O2 C1 9(2) 10_665 .
O2 Eu1 O2 C1 -150(2) 2_655 .
O2 Eu1 O2 C1 145(2) 11_655 .
O3 Eu1 O2 C1 9(2) . .
O3 Eu1 O2 C1 -97(2) 3_665 .
O3 Eu1 O2 C1 145(2) 2_655 .
O2 Eu1 O3 C2 51(3) 12 10_665
O2 Eu1 O3 C2 -129(3) 3_665 10_665
O2 Eu1 O3 C2 150(3) . 10_665
O2 Eu1 O3 C2 -30(3) 10_665 10_665
O2 Eu1 O3 C2 178(3) 2_655 10_665
O2 Eu1 O3 C2 -2(3) 11_655 10_665
O3 Eu1 O3 C2 -83(3) 3_665 10_665
O3 Eu1 O3 C2 97(3) 2_655 10_665
O2 Eu1 O3 C2 -129(3) 12 .
O2 Eu1 O3 C2 51(3) 3_665 .
O2 Eu1 O3 C2 -30(3) . .
O2 Eu1 O3 C2 150(3) 10_665 .
O2 Eu1 O3 C2 -2(3) 2_655 .
O2 Eu1 O3 C2 178(3) 11_655 .
O3 Eu1 O3 C2 97(3) 3_665 .
O3 Eu1 O3 C2 -83(3) 2_655 .
O2 Eu1 O3 C2' -79(3) 12 .
O2 Eu1 O3 C2' 101(3) 3_665 .
O2 Eu1 O3 C2' 19(3) . .
O2 Eu1 O3 C2' -161(3) 10_665 .
O2 Eu1 O3 C2' 48(3) 2_655 .
O2 Eu1 O3 C2' -132(3) 11_655 .
O3 Eu1 O3 C2' 147(3) 3_665 .
O3 Eu1 O3 C2' -33(3) 2_655 .
O2 Eu1 O3 C2' 101(3) 12 10_665
O2 Eu1 O3 C2' -79(3) 3_665 10_665
O2 Eu1 O3 C2' -161(3) . 10_665
O2 Eu1 O3 C2' 19(3) 10_665 10_665
O2 Eu1 O3 C2' -132(3) 2_655 10_665
O2 Eu1 O3 C2' 48(3) 11_655 10_665
O3 Eu1 O3 C2' -33(3) 3_665 10_665
O3 Eu1 O3 C2' 147(3) 2_655 10_665
Eu1 O2 C1 O1 170(2) . .
Eu1 O2 C1 C2' -36(4) . .
Eu1 O2 C1 C2 11(4) . .
Cd1 O1 C1 O2 6(5) . .
Cd1 O1 C1 C2' -147(3) . .
Cd1 O1 C1 C2 166(3) . .
C2 O3 C2 C1 -138(4) 10_665 .
C2' O3 C2 C1 -59(5) . .
C2' O3 C2 C1 177(4) 10_665 .
Eu1 O3 C2 C1 42(4) . .
O2 C1 C2 O3 -34(5) . .
O1 C1 C2 O3 165(3) . .
C2' C1 C2 O3 62(4) . .
C2 O3 C2' C1 -174(4) 10_665 .
C2 O3 C2' C1 64(5) . .
C2' O3 C2' C1 141(5) 10_665 .
Eu1 O3 C2' C1 -39(5) . .
O2 C1 C2' O3 47(5) . .
O1 C1 C2' O3 -157(3) . .
C2 C1 C2' O3 -60(4) . .
