#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:38:54 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239977 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/06/4350649.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_4350649
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 O42 Sm2'
_chemical_formula_weight         1646.52
_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                   12.8326(11)
_cell_length_b                   12.8326(11)
_cell_length_c                   17.756(2)
_cell_measurement_temperature    298(2)
_cell_volume                     2532.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11891
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    3.634
_exptl_absorpt_correction_T_max  0.2857
_exptl_absorpt_correction_T_min  0.2638
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.46
_refine_diff_density_max         1.776
_refine_diff_density_min         -5.758
_refine_diff_density_rms         0.347
_refine_ls_extinction_coef       0.0024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0852
_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)+(0.1156P)²+259.8979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2791
_refine_ls_wR_factor_ref         0.2909
_reflns_number_gt                737
_reflns_number_total             978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403080n_si_002.cif
_cod_data_source_block           2c
_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_cell_volume        2532.3(4)
_cod_original_sg_symbol_H-M      P6/mcc
_cod_database_code               4350649
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
Sm1 Sm 0.6667 0.3333 0.2500 0.0226(7) Uani 1 6 d S . .
Cd1 Cd 1.0000 0.5000 0.0000 0.0401(10) Uani 1 4 d S . .
O1 O 0.9412(13) 0.3490(16) 0.0845(8) 0.050(4) Uani 1 1 d . A .
O2 O 0.8199(14) 0.3869(14) 0.1542(8) 0.045(3) Uani 1 1 d . A .
O3 O 0.7804(10) 0.2196(10) 0.2500 0.051(5) Uani 1 2 d S . .
O4 O 0.813(2) 0.482(2) 0.0000 0.060(6) Uani 1 2 d S . .
H4A H 0.8136 0.5412 -0.0338 0.072 Uiso 0.50 1 d PR . .
H4B H 0.7941 0.4964 0.0500 0.072 Uiso 0.50 1 d PR . .
O5 O 1.0000 0.5000 0.2500 0.070(12) Uani 1 4 d S . .
H5 H 0.9383 0.4613 0.2219 0.084 Uiso 0.50 1 d PR . .
O6 O 1.0000 0.0000 1.0000 0.025(4) Uani 1 12 d S . .
H6A H 0.9900 0.0579 1.0145 0.030 Uiso 0.08 1 d PR . .
H6B H 1.0000 0.0000 0.9521 0.030 Uiso 0.50 6 d SPR . .
O7 O 0.0000 0.0000 0.7794(15) 0.025(4) Uani 1 6 d S . .
H7 H 0.0443 0.0746 0.7886 0.030 Uiso 0.33 1 d PR . .
C1 C 0.873(2) 0.329(2) 0.1399(11) 0.048(5) Uani 1 1 d . . .
C2 C 0.823(4) 0.200(4) 0.179(2) 0.048(7) Uani 0.52(4) 1 d P A 1
H2A H 0.7581 0.1364 0.1505 0.058 Uiso 0.52(4) 1 calc PR A 1
H2B H 0.8862 0.1804 0.1867 0.058 Uiso 0.52(4) 1 calc PR A 1
C2' C 0.899(4) 0.279(5) 0.207(2) 0.048(7) Uani 0.48(4) 1 d P A 2
H2'1 H 0.9620 0.3426 0.2370 0.058 Uiso 0.48(4) 1 calc PR A 2
H2'2 H 0.9227 0.2210 0.1937 0.058 Uiso 0.48(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'
Sm Sm -0.1638 3.4418 '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 Sm1 O2 151.6(7) 12 3_665
O2 Sm1 O2 76.3(6) 12 10_665
O2 Sm1 O2 90.8(7) 3_665 10_665
O2 Sm1 O2 90.8(7) 12 .
O2 Sm1 O2 76.3(6) 3_665 .
O2 Sm1 O2 125.6(7) 10_665 .
O2 Sm1 O2 125.6(7) 12 2_655
O2 Sm1 O2 76.3(6) 3_665 2_655
O2 Sm1 O2 151.6(7) 10_665 2_655
O2 Sm1 O2 76.3(6) . 2_655
O2 Sm1 O2 76.3(6) 12 11_655
O2 Sm1 O2 125.6(7) 3_665 11_655
O2 Sm1 O2 76.3(6) 10_665 11_655
O2 Sm1 O2 151.6(7) . 11_655
O2 Sm1 O2 90.8(7) 2_655 11_655
O2 Sm1 O3 75.8(4) 12 .
O2 Sm1 O3 75.8(4) 3_665 .
O2 Sm1 O3 62.8(3) 10_665 .
O2 Sm1 O3 62.8(3) . .
O2 Sm1 O3 134.6(4) 2_655 .
O2 Sm1 O3 134.6(4) 11_655 .
O2 Sm1 O3 62.8(3) 12 2_655
O2 Sm1 O3 134.6(4) 3_665 2_655
O2 Sm1 O3 134.6(4) 10_665 2_655
O2 Sm1 O3 75.8(4) . 2_655
O2 Sm1 O3 62.8(3) 2_655 2_655
O2 Sm1 O3 75.8(4) 11_655 2_655
O3 Sm1 O3 120.000(2) . 2_655
O2 Sm1 O3 134.6(4) 12 3_665
O2 Sm1 O3 62.8(3) 3_665 3_665
O2 Sm1 O3 75.8(4) 10_665 3_665
O2 Sm1 O3 134.6(4) . 3_665
O2 Sm1 O3 75.8(4) 2_655 3_665
O2 Sm1 O3 62.8(3) 11_655 3_665
O3 Sm1 O3 120.000(1) . 3_665
O3 Sm1 O3 120.000(2) 2_655 3_665
O1 Cd1 O1 180.0(9) 16 4_765
O1 Cd1 O1 83.2(8) 16 .
O1 Cd1 O1 96.8(8) 4_765 .
O1 Cd1 O1 96.8(8) 16 13_765
O1 Cd1 O1 83.2(8) 4_765 13_765
O1 Cd1 O1 180.0(5) . 13_765
O1 Cd1 O4 88.3(6) 16 13_765
O1 Cd1 O4 91.7(6) 4_765 13_765
O1 Cd1 O4 88.3(6) . 13_765
O1 Cd1 O4 91.7(6) 13_765 13_765
O1 Cd1 O4 91.7(6) 16 .
O1 Cd1 O4 88.3(6) 4_765 .
O1 Cd1 O4 91.7(6) . .
O1 Cd1 O4 88.3(6) 13_765 .
O4 Cd1 O4 180.000(1) 13_765 .
C1 O1 Cd1 126.8(16) . .
C1 O2 Sm1 125.1(13) . .
C2 O3 C2 123(4) . 10_665
C2 O3 C2' 44(3) . .
C2 O3 C2' 108(3) 10_665 .
C2 O3 C2' 108(3) . 10_665
C2 O3 C2' 44(3) 10_665 10_665
C2' O3 C2' 129(4) . 10_665
C2 O3 Sm1 118.7(19) . .
C2 O3 Sm1 118.7(19) 10_665 .
C2' O3 Sm1 115(2) . .
C2' O3 Sm1 115(2) 10_665 .
Cd1 O4 H4A 109.0 . .
Cd1 O4 H4B 109.4 . .
H4A O4 H4B 109.2 . .
H6A O6 H6B 107.6 . .
O7 O7 H7 101.1 7_556 .
O1 C1 O2 124(2) . .
O1 C1 C2' 117(2) . .
O2 C1 C2' 113(2) . .
O1 C1 C2 116(2) . .
O2 C1 C2 118(2) . .
C2' C1 C2 42(3) . .
O3 C2 C1 101(3) . .
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 . .
C1 C2' O3 104(3) . .
C1 C2' H2'1 110.9 . .
O3 C2' H2'1 110.9 . .
C1 C2' H2'2 110.9 . .
O3 C2' H2'2 110.9 . .
H2'1 C2' H2'2 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O2 2.425(14) 12
Sm1 O2 2.425(14) 3_665
Sm1 O2 2.425(14) 10_665
Sm1 O2 2.425(14) .
Sm1 O2 2.425(14) 2_655
Sm1 O2 2.425(14) 11_655
Sm1 O3 2.53(2) .
Sm1 O3 2.53(2) 2_655
Sm1 O3 2.53(2) 3_665
Cd1 O1 2.262(15) 16
Cd1 O1 2.262(15) 4_765
Cd1 O1 2.262(15) .
Cd1 O1 2.262(15) 13_765
Cd1 O4 2.29(2) 13_765
Cd1 O4 2.29(2) .
O1 C1 1.25(2) .
O2 C1 1.27(3) .
O3 C2 1.44(4) .
O3 C2 1.44(4) 10_665
O3 C2' 1.52(5) .
O3 C2' 1.52(5) 10_665
O4 H4A 0.9639 .
O4 H4B 0.9616 .
O5 H5 0.8536 .
O6 H6A 0.8547 .
O6 H6B 0.8507 .
O7 O7 1.04(5) 7_556
O7 H7 0.8500 .
C1 C2' 1.47(5) .
C1 C2 1.60(5) .
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 -130.3(17) 16 .
O1 Cd1 O1 C1 49.7(17) 4_765 .
O1 Cd1 O1 C1 154(100) 13_765 .
O4 Cd1 O1 C1 141.3(19) 13_765 .
O4 Cd1 O1 C1 -38.7(19) . .
O2 Sm1 O2 C1 83.7(17) 12 .
O2 Sm1 O2 C1 -70.7(19) 3_665 .
O2 Sm1 O2 C1 10.2(16) 10_665 .
O2 Sm1 O2 C1 -149.7(17) 2_655 .
O2 Sm1 O2 C1 145.4(17) 11_655 .
O3 Sm1 O2 C1 10.2(16) . .
O3 Sm1 O2 C1 145.4(17) 2_655 .
O3 Sm1 O2 C1 -96.3(17) 3_665 .
O2 Sm1 O3 C2 -130(2) 12 .
O2 Sm1 O3 C2 50(2) 3_665 .
O2 Sm1 O3 C2 149(2) 10_665 .
O2 Sm1 O3 C2 -31(2) . .
O2 Sm1 O3 C2 -3(2) 2_655 .
O2 Sm1 O3 C2 177(2) 11_655 .
O3 Sm1 O3 C2 -83(2) 2_655 .
O3 Sm1 O3 C2 97(2) 3_665 .
O2 Sm1 O3 C2 50(2) 12 10_665
O2 Sm1 O3 C2 -130(2) 3_665 10_665
O2 Sm1 O3 C2 -31(2) 10_665 10_665
O2 Sm1 O3 C2 149(2) . 10_665
O2 Sm1 O3 C2 177(2) 2_655 10_665
O2 Sm1 O3 C2 -3(2) 11_655 10_665
O3 Sm1 O3 C2 97(2) 2_655 10_665
O3 Sm1 O3 C2 -83(2) 3_665 10_665
O2 Sm1 O3 C2' -80(2) 12 .
O2 Sm1 O3 C2' 100(2) 3_665 .
O2 Sm1 O3 C2' -162(2) 10_665 .
O2 Sm1 O3 C2' 18(2) . .
O2 Sm1 O3 C2' 46(2) 2_655 .
O2 Sm1 O3 C2' -134(2) 11_655 .
O3 Sm1 O3 C2' -34(2) 2_655 .
O3 Sm1 O3 C2' 146(2) 3_665 .
O2 Sm1 O3 C2' 100(2) 12 10_665
O2 Sm1 O3 C2' -80(2) 3_665 10_665
O2 Sm1 O3 C2' 18(2) 10_665 10_665
O2 Sm1 O3 C2' -162(2) . 10_665
O2 Sm1 O3 C2' -134(2) 2_655 10_665
O2 Sm1 O3 C2' 46(2) 11_655 10_665
O3 Sm1 O3 C2' 146(2) 2_655 10_665
O3 Sm1 O3 C2' -34(2) 3_665 10_665
Cd1 O1 C1 O2 5(3) . .
Cd1 O1 C1 C2' -146(3) . .
Cd1 O1 C1 C2 167(2) . .
Sm1 O2 C1 O1 171.0(17) . .
Sm1 O2 C1 C2' -37(3) . .
Sm1 O2 C1 C2 9(3) . .
C2 O3 C2 C1 -138(3) 10_665 .
C2' O3 C2 C1 -56(3) . .
C2' O3 C2 C1 176(3) 10_665 .
Sm1 O3 C2 C1 42(3) . .
O1 C1 C2 O3 164(2) . .
O2 C1 C2 O3 -33(4) . .
C2' C1 C2 O3 62(3) . .
O1 C1 C2' O3 -158(3) . .
O2 C1 C2' O3 48(4) . .
C2 C1 C2' O3 -58(3) . .
C2 O3 C2' C1 66(4) . .
C2 O3 C2' C1 -175(3) 10_665 .
C2' O3 C2' C1 140(4) 10_665 .
Sm1 O3 C2' C1 -40(4) . .
