#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:38:54 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239977 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/06/4350648.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_4350648
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 Nd2 O42'
_chemical_formula_weight         1634.30
_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                   12.7559(18)
_cell_length_b                   12.7559(18)
_cell_length_c                   17.741(2)
_cell_measurement_temperature    298(2)
_cell_volume                     2499.9(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 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9012
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    3.409
_exptl_absorpt_correction_T_max  0.2859
_exptl_absorpt_correction_T_min  0.2702
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.433
_refine_diff_density_min         -4.546
_refine_diff_density_rms         0.355
_refine_ls_extinction_coef       0.0029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0913
_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)+(0.1234P)²+291.2525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2810
_refine_ls_wR_factor_ref         0.2977
_reflns_number_gt                589
_reflns_number_total             743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403080n_si_002.cif
_cod_data_source_block           2b
_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               4350648
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
Nd1 Nd 0.6667 0.3333 0.2500 0.0226(10) Uani 1 6 d S . .
Cd1 Cd 1.0000 0.5000 0.0000 0.0397(13) Uani 1 4 d S . .
O1 O 0.9445(16) 0.3512(18) 0.0851(9) 0.051(5) Uani 1 1 d . A .
O2 O 0.8202(16) 0.3848(17) 0.1529(9) 0.046(4) Uani 1 1 d . A .
O3 O 0.7803(11) 0.2197(11) 0.2500 0.049(6) Uani 1 2 d S . .
O4 O 0.815(2) 0.483(3) 0.0000 0.054(7) Uani 1 2 d S . .
H4 H 0.7768 0.4424 0.0386 0.065 Uiso 1 1 d R . .
O5 O 1.0000 0.5000 0.2500 0.062(12) Uani 1 4 d S . .
H5 H 0.9383 0.4613 0.2219 0.075 Uiso 0.50 1 d PR . .
O6 O 1.0000 0.0000 0.0000 0.042(18) Uani 1 12 d S . .
H6A H 0.9900 0.0579 0.0145 0.0(8) Uiso 0.08 1 d PR . .
H6B H 1.0000 0.0000 -0.0479 0.1(5) Uiso 0.50 6 d SPR . .
O7 O 0.0000 1.0000 0.7789(19) 0.025(7) Uani 1 6 d S . .
H7 H 0.0397 0.9643 0.7885 0.030 Uiso 0.33 1 d PR . .
C1 C 0.875(2) 0.329(3) 0.1405(14) 0.048(6) Uani 1 1 d . . .
C2 C 0.826(5) 0.200(5) 0.176(3) 0.048(9) Uani 0.53(4) 1 d P A 1
H2A H 0.7610 0.1373 0.1462 0.058 Uiso 0.53(4) 1 calc PR A 1
H2B H 0.8893 0.1800 0.1832 0.058 Uiso 0.53(4) 1 calc PR A 1
C2' C 0.900(5) 0.278(6) 0.210(3) 0.048(9) Uani 0.47(4) 1 d P A 2
H2'1 H 0.9240 0.2192 0.1975 0.058 Uiso 0.47(4) 1 calc PR A 2
H2'2 H 0.9625 0.3416 0.2406 0.058 Uiso 0.47(4) 1 calc PR 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'
Nd Nd -0.1943 3.0179 '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 Nd1 O2 153.1(9) 3_665 12
O2 Nd1 O2 75.6(6) 3_665 .
O2 Nd1 O2 91.9(9) 12 .
O2 Nd1 O2 91.9(9) 3_665 10_665
O2 Nd1 O2 75.6(6) 12 10_665
O2 Nd1 O2 124.9(8) . 10_665
O2 Nd1 O2 124.9(8) 3_665 11_655
O2 Nd1 O2 75.6(6) 12 11_655
O2 Nd1 O2 153.1(9) . 11_655
O2 Nd1 O2 75.6(6) 10_665 11_655
O2 Nd1 O2 75.6(6) 3_665 2_655
O2 Nd1 O2 124.9(8) 12 2_655
O2 Nd1 O2 75.6(6) . 2_655
O2 Nd1 O2 153.1(9) 10_665 2_655
O2 Nd1 O2 91.9(8) 11_655 2_655
O2 Nd1 O3 76.5(4) 3_665 .
O2 Nd1 O3 76.5(4) 12 .
O2 Nd1 O3 62.5(4) . .
O2 Nd1 O3 62.5(4) 10_665 .
O2 Nd1 O3 134.1(4) 11_655 .
O2 Nd1 O3 134.1(4) 2_655 .
O2 Nd1 O3 62.5(4) 3_665 3_665
O2 Nd1 O3 134.1(4) 12 3_665
O2 Nd1 O3 134.1(4) . 3_665
O2 Nd1 O3 76.5(4) 10_665 3_665
O2 Nd1 O3 62.5(4) 11_655 3_665
O2 Nd1 O3 76.5(4) 2_655 3_665
O3 Nd1 O3 120.000(1) . 3_665
O2 Nd1 O3 134.1(4) 3_665 2_655
O2 Nd1 O3 62.5(4) 12 2_655
O2 Nd1 O3 76.5(4) . 2_655
O2 Nd1 O3 134.1(4) 10_665 2_655
O2 Nd1 O3 76.5(4) 11_655 2_655
O2 Nd1 O3 62.5(4) 2_655 2_655
O3 Nd1 O3 120.000(3) . 2_655
O3 Nd1 O3 120.000(1) 3_665 2_655
O1 Cd1 O1 180.0(10) 16 4_765
O1 Cd1 O1 84.5(10) 16 .
O1 Cd1 O1 95.5(10) 4_765 .
O1 Cd1 O1 95.5(10) 16 13_765
O1 Cd1 O1 84.5(10) 4_765 13_765
O1 Cd1 O1 180.0(10) . 13_765
O1 Cd1 O4 92.6(7) 16 .
O1 Cd1 O4 87.4(7) 4_765 .
O1 Cd1 O4 92.6(7) . .
O1 Cd1 O4 87.4(7) 13_765 .
O1 Cd1 O4 87.4(7) 16 13_765
O1 Cd1 O4 92.6(7) 4_765 13_765
O1 Cd1 O4 87.4(7) . 13_765
O1 Cd1 O4 92.6(7) 13_765 13_765
O4 Cd1 O4 180.000(1) . 13_765
C1 O1 Cd1 127.3(18) . .
C1 O2 Nd1 125.3(15) . .
C2' O3 C2' 127(5) 10_665 .
C2' O3 C2 45(3) 10_665 10_665
C2' O3 C2 106(3) . 10_665
C2' O3 C2 106(3) 10_665 .
C2' O3 C2 45(3) . .
C2 O3 C2 123(4) 10_665 .
C2' O3 Nd1 117(2) 10_665 .
C2' O3 Nd1 117(2) . .
C2 O3 Nd1 119(2) 10_665 .
C2 O3 Nd1 119(2) . .
Cd1 O4 H4 108.4 . .
H6A O6 H6B 107.7 . .
O7 O7 H7 101.6 7_466 .
O2 C1 O1 123(2) . .
O2 C1 C2' 114(3) . .
O1 C1 C2' 118(3) . .
O2 C1 C2 119(3) . .
O1 C1 C2 115(3) . .
C2' C1 C2 44(3) . .
O3 C2 C1 99(3) . .
O3 C2 H2A 111.9 . .
C1 C2 H2A 111.9 . .
O3 C2 H2B 111.9 . .
C1 C2 H2B 111.9 . .
H2A C2 H2B 109.6 . .
O3 C2' C1 103(4) . .
O3 C2' H2'1 111.2 . .
C1 C2' H2'1 111.2 . .
O3 C2' H2'2 111.2 . .
C1 C2' H2'2 111.2 . .
H2'1 C2' H2'2 109.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O2 2.439(16) 3_665
Nd1 O2 2.439(16) 12
Nd1 O2 2.439(16) .
Nd1 O2 2.439(16) 10_665
Nd1 O2 2.439(16) 11_655
Nd1 O2 2.439(16) 2_655
Nd1 O3 2.51(2) .
Nd1 O3 2.51(2) 3_665
Nd1 O3 2.51(2) 2_655
Cd1 O1 2.246(18) 16
Cd1 O1 2.246(18) 4_765
Cd1 O1 2.246(18) .
Cd1 O1 2.246(18) 13_765
Cd1 O4 2.26(2) .
Cd1 O4 2.26(2) 13_765
O1 C1 1.25(3) .
O2 C1 1.25(3) .
O3 C2' 1.50(5) 10_665
O3 C2' 1.50(5) .
O3 C2 1.50(5) 10_665
O3 C2 1.50(5) .
O4 H4 0.8500 .
O5 H5 0.8500 .
O6 H6A 0.8500 .
O6 H6B 0.8500 .
O7 O7 1.02(7) 7_466
O7 H7 0.8500 .
C1 C2' 1.50(6) .
C1 C2 1.57(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 -130(2) 16 .
O1 Cd1 O1 C1 50(2) 4_765 .
O1 Cd1 O1 C1 156(100) 13_765 .
O4 Cd1 O1 C1 -37(2) . .
O4 Cd1 O1 C1 143(2) 13_765 .
O2 Nd1 O2 C1 -74(2) 3_665 .
O2 Nd1 O2 C1 81(2) 12 .
O2 Nd1 O2 C1 7.7(19) 10_665 .
O2 Nd1 O2 C1 142(2) 11_655 .
O2 Nd1 O2 C1 -153(2) 2_655 .
O3 Nd1 O2 C1 7.7(19) . .
O3 Nd1 O2 C1 -99(2) 3_665 .
O3 Nd1 O2 C1 142(2) 2_655 .
O2 Nd1 O3 C2' -79(3) 3_665 10_665
O2 Nd1 O3 C2' 101(3) 12 10_665
O2 Nd1 O3 C2' -159(3) . 10_665
O2 Nd1 O3 C2' 21(3) 10_665 10_665
O2 Nd1 O3 C2' 47(3) 11_655 10_665
O2 Nd1 O3 C2' -133(3) 2_655 10_665
O3 Nd1 O3 C2' -32(3) 3_665 10_665
O3 Nd1 O3 C2' 148(3) 2_655 10_665
O2 Nd1 O3 C2' 101(3) 3_665 .
O2 Nd1 O3 C2' -79(3) 12 .
O2 Nd1 O3 C2' 21(3) . .
O2 Nd1 O3 C2' -159(3) 10_665 .
O2 Nd1 O3 C2' -133(3) 11_655 .
O2 Nd1 O3 C2' 47(3) 2_655 .
O3 Nd1 O3 C2' 148(3) 3_665 .
O3 Nd1 O3 C2' -32(3) 2_655 .
O2 Nd1 O3 C2 -129(3) 3_665 10_665
O2 Nd1 O3 C2 51(3) 12 10_665
O2 Nd1 O3 C2 150(3) . 10_665
O2 Nd1 O3 C2 -30(3) 10_665 10_665
O2 Nd1 O3 C2 -4(3) 11_655 10_665
O2 Nd1 O3 C2 176(3) 2_655 10_665
O3 Nd1 O3 C2 -83(3) 3_665 10_665
O3 Nd1 O3 C2 97(3) 2_655 10_665
O2 Nd1 O3 C2 51(3) 3_665 .
O2 Nd1 O3 C2 -129(3) 12 .
O2 Nd1 O3 C2 -30(3) . .
O2 Nd1 O3 C2 150(3) 10_665 .
O2 Nd1 O3 C2 176(3) 11_655 .
O2 Nd1 O3 C2 -4(3) 2_655 .
O3 Nd1 O3 C2 97(3) 3_665 .
O3 Nd1 O3 C2 -83(3) 2_655 .
Nd1 O2 C1 O1 172.5(19) . .
Nd1 O2 C1 C2' -34(4) . .
Nd1 O2 C1 C2 14(4) . .
Cd1 O1 C1 O2 5(4) . .
Cd1 O1 C1 C2' -147(3) . .
Cd1 O1 C1 C2 164(3) . .
C2' O3 C2 C1 177(4) 10_665 .
C2' O3 C2 C1 -57(4) . .
C2 O3 C2 C1 -137(4) 10_665 .
Nd1 O3 C2 C1 43(4) . .
O2 C1 C2 O3 -36(4) . .
O1 C1 C2 O3 165(3) . .
C2' C1 C2 O3 59(4) . .
C2' O3 C2' C1 139(4) 10_665 .
C2 O3 C2' C1 -176(4) 10_665 .
C2 O3 C2' C1 64(4) . .
Nd1 O3 C2' C1 -41(4) . .
O2 C1 C2' O3 46(5) . .
O1 C1 C2' O3 -159(3) . .
C2 C1 C2' O3 -61(4) . .
