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#$Date: 2016-03-22 11:52:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178921 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/50/4115042.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_4115042
loop_
_publ_author_name
'Nanfeng Zheng'
'Xianhui Bu'
'Pingyun Feng'
_publ_section_title
;
 Self-Assembly of Novel Dye Molecules and [Cd8(SPh)12]4+ Cubic Clusters
 into Three-Dimensional Photoluminescent Superlattice
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9688
_journal_page_last               9689
_journal_paper_doi               10.1021/ja020480p
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C124 H106 Cd8 N8 O16 S15'
_chemical_formula_weight         3344.27
_chemical_name_common            UCR-9
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 90.570(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.156(3)
_cell_length_b                   26.242(3)
_cell_length_c                   13.2949(16)
_cell_measurement_temperature    293(2)
_cell_volume                     9473.8(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24365
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.089
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             3316
_refine_diff_density_max         1.908
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         8549
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.151
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1778P)²+15.8757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2611
_refine_ls_wR_factor_ref         0.2860
_reflns_number_gt                5575
_reflns_number_total             8549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja020480p.cif
_cod_data_source_block           datam
_cod_original_cell_volume        9474(2)
_cod_database_code               4115042
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Cd1 Cd 0.06174(2) 0.42034(3) -1.82123(5) 0.0353(3) Uani 1 1 d .
Cd2 Cd 0.08705(3) 0.42014(3) -2.12559(5) 0.0438(3) Uani 1 1 d .
S S 0.0000 0.5000 -2.0000 0.0196(8) Uani 1 4 d SD
N2 N 0.1138(3) 0.3748(3) -1.7113(5) 0.0389(18) Uani 1 1 d .
N1 N 0.1401(3) 0.3686(3) -2.2228(5) 0.043(2) Uani 1 1 d .
C1 C 0.1805(4) 0.3189(4) -1.5949(6) 0.052(3) Uani 1 1 d .
C2 C 0.1902(4) 0.3111(4) -2.3669(7) 0.050(3) Uani 1 1 d .
C3 C 0.1424(4) 0.3183(4) -2.2169(7) 0.046(3) Uani 1 1 d .
H3A H 0.1272 0.3025 -2.1629 0.055 Uiso 1 1 calc R
C4 C 0.1617(4) 0.3820(4) -1.7164(7) 0.045(2) Uani 1 1 d .
H4A H 0.1724 0.4071 -1.7603 0.054 Uiso 1 1 calc R
C5 C 0.1321(5) 0.3118(5) -1.5862(9) 0.072(4) Uani 1 1 d .
H5A H 0.1203 0.2879 -1.5407 0.086 Uiso 1 1 calc R
C6 C 0.1663(4) 0.2878(5) -2.2864(7) 0.056(3) Uani 1 1 d .
H6A H 0.1663 0.2525 -2.2796 0.067 Uiso 1 1 calc R
C7 C 0.2481(4) 0.2556(5) -1.6038(7) 0.063(4) Uani 1 1 d .
H7 H 0.2459 0.2585 -1.6734 0.075 Uiso 1 1 calc R
C8 C 0.2185(4) 0.2791(5) -2.4399(7) 0.066(4) Uani 1 1 d .
C9 C 0.1974(4) 0.3560(5) -1.6628(8) 0.061(3) Uani 1 1 d .
H9A H 0.2307 0.3626 -1.6710 0.073 Uiso 1 1 calc R
C10 C 0.1865(4) 0.3632(5) -2.3744(8) 0.060(3) Uani 1 1 d .
H10A H 0.2005 0.3801 -2.4286 0.072 Uiso 1 1 calc R
C11 C 0.1621(5) 0.3903(5) -2.3021(8) 0.063(3) Uani 1 1 d .
H11A H 0.1607 0.4256 -2.3083 0.076 Uiso 1 1 calc R
C12 C 0.2172(4) 0.2867(5) -1.5405(8) 0.066(4) Uani 1 1 d .
C13 C 0.0988(4) 0.3403(5) -1.6457(9) 0.065(3) Uani 1 1 d .
H13A H 0.0652 0.3347 -1.6386 0.078 Uiso 1 1 calc R
S1 S -0.02052(11) 0.40776(16) -1.7404(3) 0.0793(12) Uani 1 1 d .
C011 C -0.0248(4) 0.3408(6) -1.7219(8) 0.075(4) Uani 1 1 d D
C012 C -0.0375(5) 0.3219(9) -1.6271(10) 0.136(10) Uani 1 1 d D
H01A H -0.0443 0.3447 -1.5756 0.164 Uiso 1 1 calc R
C013 C -0.0400(7) 0.2704(9) -1.6081(17) 0.164(15) Uani 1 1 d D
H01B H -0.0482 0.2587 -1.5444 0.196 Uiso 1 1 calc R
C014 C -0.0303(8) 0.2362(10) -1.6851(17) 0.191(17) Uani 1 1 d D
H01C H -0.0327 0.2014 -1.6732 0.229 Uiso 1 1 calc R
C015 C -0.0169(6) 0.2537(6) -1.7800(17) 0.121(7) Uani 1 1 d D
H01D H -0.0095 0.2310 -1.8313 0.145 Uiso 1 1 calc R
C016 C -0.0149(5) 0.3059(5) -1.7957(10) 0.073(4) Uani 1 1 d D
H01E H -0.0065 0.3178 -1.8592 0.088 Uiso 1 1 calc R
S2 S 0.08078(12) 0.36502(12) -1.97335(17) 0.0576(8) Uani 1 1 d .
C021 C 0.1395(6) 0.3374(5) -1.9471(8) 0.071(4) Uani 1 1 d D
C022 C 0.1828(5) 0.3593(8) -1.9727(10) 0.101(6) Uani 1 1 d D
H02A H 0.1826 0.3910 -2.0040 0.121 Uiso 1 1 calc R
C023 C 0.2276(7) 0.3351(11) -1.9530(13) 0.192(15) Uani 1 1 d D
H02B H 0.2564 0.3508 -1.9742 0.230 Uiso 1 1 calc R
C024 C 0.2312(10) 0.2896(10) -1.9042(19) 0.183(18) Uani 1 1 d D
H02C H 0.2613 0.2749 -1.8868 0.220 Uiso 1 1 calc R
C025 C 0.1871(10) 0.2670(9) -1.8828(18) 0.20(2) Uani 1 1 d D
H02D H 0.1871 0.2343 -1.8559 0.246 Uiso 1 1 calc R
C026 C 0.1423(11) 0.2910(6) -1.8995(11) 0.170(13) Uani 1 1 d D
H02E H 0.1135 0.2754 -1.8781 0.204 Uiso 1 1 calc R
S3 S 0.1349(2) 0.5000 -2.1633(3) 0.0634(12) Uani 1 2 d S
C031 C 0.1891(9) 0.5000 -2.0940(17) 0.097(7) Uani 1 2 d SD
C032 C 0.1913(12) 0.5000 -1.9895(19) 0.156(14) Uani 1 2 d SD
H03A H 0.1622 0.5000 -1.9530 0.187 Uiso 1 2 calc SR
C033 C 0.2364(13) 0.5000 -1.939(4) 0.26(3) Uani 1 2 d SD
H03B H 0.2392 0.5000 -1.8690 0.307 Uiso 1 2 calc SR
C036 C 0.2312(11) 0.5000 -2.152(3) 0.21(2) Uani 1 2 d SD
H03C H 0.2284 0.5000 -2.2216 0.257 Uiso 1 2 calc SR
C035 C 0.2775(16) 0.5000 -2.107(4) 0.21(2) Uani 1 2 d SD
H03D H 0.3065 0.5000 -2.1432 0.253 Uiso 1 2 calc SR
C034 C 0.2770(16) 0.5000 -2.002(4) 0.31(4) Uani 1 2 d SD
H03E H 0.3077 0.5000 -1.9704 0.373 Uiso 1 2 calc SR
S4 S 0.11032(16) 0.5000 -1.7848(3) 0.0493(9) Uani 1 2 d S
C041 C 0.1096(8) 0.5000 -1.6494(15) 0.083(7) Uani 1 2 d SD
C042 C 0.0683(12) 0.5000 -1.5951(13) 0.120(10) Uani 1 2 d SD
H04A H 0.0385 0.5000 -1.6302 0.144 Uiso 1 2 calc SR
C043 C 0.0662(13) 0.5000 -1.4935(14) 0.143(13) Uani 1 2 d SD
H04B H 0.0366 0.5000 -1.4589 0.172 Uiso 1 2 calc SR
C044 C 0.1107(12) 0.5000 -1.446(2) 0.155(18) Uani 1 2 d SD
H04C H 0.1107 0.5000 -1.3761 0.186 Uiso 1 2 calc SR
C045 C 0.1545(14) 0.5000 -1.4915(15) 0.111(10) Uani 1 2 d SD
H04D H 0.1843 0.5000 -1.4565 0.134 Uiso 1 2 calc SR
C046 C 0.1513(10) 0.5000 -1.5947(15) 0.100(8) Uani 1 2 d SD
H04E H 0.1807 0.5000 -1.6297 0.120 Uiso 1 2 calc SR
O1 O 0.0062(5) 0.4653(7) -2.0821(11) 0.071(5) Uani 0.50 1 d PD
O2 O 0.0398(7) 0.4696(12) -1.968(3) 0.26(3) Uani 0.50 1 d PD
O1S O 0.4932(8) 0.5000 -2.2154(17) 0.151(7) Uiso 1 2 d S
O2S O -0.0543(6) 0.0836(6) -1.5143(13) 0.060(4) Uiso 0.50 1 d P
O3S O -0.1033(8) 0.0765(8) -1.6589(16) 0.089(6) Uiso 0.50 1 d P
O4S O -0.0761(9) 0.0815(8) -1.573(2) 0.103(7) Uiso 0.50 1 d P
O1W O -0.027(3) 0.0000 -1.429(6) 0.49(4) Uiso 1 2 d S
O2W O -0.0661(8) 0.0000 -1.5322(17) 0.157(8) Uiso 1 2 d S
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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'
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
N2 Cd1 O2 156.7(6) . .
N2 Cd1 S1 101.5(2) . .
O2 Cd1 S1 101.7(6) . .
N2 Cd1 S4 89.5(2) . .
O2 Cd1 S4 80.5(8) . .
S1 Cd1 S4 119.59(12) . .
N2 Cd1 O1 169.9(4) . 2_551
O2 Cd1 O1 33.4(7) . 2_551
S1 Cd1 O1 68.4(3) . 2_551
S4 Cd1 O1 95.1(4) . 2_551
N2 Cd1 S2 94.5(2) . .
O2 Cd1 S2 73.3(10) . .
S1 Cd1 S2 116.97(10) . .
S4 Cd1 S2 121.08(12) . .
O1 Cd1 S2 90.9(4) 2_551 .
N1 Cd2 S2 99.1(2) . .
N1 Cd2 S3 92.8(2) . .
S2 Cd2 S3 133.11(13) . .
N1 Cd2 S1 88.7(2) . 2_551
S2 Cd2 S1 116.11(10) . 2_551
S3 Cd2 S1 109.32(14) . 2_551
N1 Cd2 O1 155.9(4) . .
S2 Cd2 O1 91.1(4) . .
S3 Cd2 O1 96.0(4) . .
S1 Cd2 O1 67.3(3) 2_551 .
O2 S O2 69(3) 6_565 .
O2 S O2 111(3) 6_565 5_561
O2 S O2 180(3) . 5_561
O2 S O2 180.0(10) 6_565 2_551
O2 S O2 111(3) . 2_551
O2 S O2 69(3) 5_561 2_551
O2 S O1 119.7(12) 6_565 .
O2 S O1 76.9(19) . .
O2 S O1 103.1(19) 5_561 .
O2 S O1 60.3(12) 2_551 .
O2 S O1 60.3(12) 6_565 5_561
O2 S O1 103.1(19) . 5_561
O2 S O1 76.9(19) 5_561 5_561
O2 S O1 119.7(12) 2_551 5_561
O1 S O1 180.000(6) . 5_561
O2 S O1 76.9(19) 6_565 6_565
O2 S O1 119.7(12) . 6_565
O2 S O1 60.3(12) 5_561 6_565
O2 S O1 103.1(19) 2_551 6_565
O1 S O1 78.9(16) . 6_565
O1 S O1 101.1(16) 5_561 6_565
O2 S O1 103.1(19) 6_565 2_551
O2 S O1 60.3(12) . 2_551
O2 S O1 119.7(12) 5_561 2_551
O2 S O1 76.9(19) 2_551 2_551
O1 S O1 101.1(16) . 2_551
O1 S O1 78.9(16) 5_561 2_551
O1 S O1 180.000(5) 6_565 2_551
C4 N2 C13 116.3(8) . .
C4 N2 Cd1 118.9(6) . .
C13 N2 Cd1 124.7(7) . .
C3 N1 C11 116.7(9) . .
C3 N1 Cd2 124.4(6) . .
C11 N1 Cd2 117.6(7) . .
C5 C1 C9 118.7(9) . .
C5 C1 C12 122.2(11) . .
C9 C1 C12 119.0(11) . .
C10 C2 C6 117.2(9) . .
C10 C2 C8 123.2(11) . .
C6 C2 C8 119.6(11) . .
N1 C3 C6 123.9(10) . .
N2 C4 C9 126.3(10) . .
C1 C5 C13 120.2(11) . .
C3 C6 C2 118.7(11) . .
C8 C7 C12 120.0(9) 7_551 .
C12 C8 C7 120.9(9) 1_554 7_551
C12 C8 C2 123.3(9) 1_554 .
C7 C8 C2 115.2(8) 7_551 .
C4 C9 C1 116.3(11) . .
C11 C10 C2 120.1(11) . .
N1 C11 C10 123.4(12) . .
C8 C12 C7 118.9(9) 1_556 .
C8 C12 C1 125.0(9) 1_556 .
C7 C12 C1 115.3(8) . .
N2 C13 C5 122.1(11) . .
C011 S1 Cd1 104.4(4) . .
C011 S1 Cd2 100.1(4) . 2_551
Cd1 S1 Cd2 108.18(16) . 2_551
C016 C011 C012 117.3(15) . .
C016 C011 S1 123.2(9) . .
C012 C011 S1 119.5(13) . .
C013 C012 C011 121.8(18) . .
C012 C013 C014 119(2) . .
C013 C014 C015 120(2) . .
C016 C015 C014 118.2(19) . .
C011 C016 C015 122.9(15) . .
C021 S2 Cd2 109.0(4) . .
C021 S2 Cd1 105.3(4) . .
Cd2 S2 Cd1 109.25(12) . .
C022 C021 C026 116.7(18) . .
C022 C021 S2 123.7(10) . .
C026 C021 S2 119.6(16) . .
C021 C022 C023 121.2(19) . .
C024 C023 C022 123(2) . .
C023 C024 C025 115(3) . .
C024 C025 C026 123(3) . .
C021 C026 C025 121(2) . .
C031 S3 Cd2 109.4(4) . .
C031 S3 Cd2 109.4(4) . 6_565
Cd2 S3 Cd2 112.58(19) . 6_565
C036 C031 C032 122(3) . .
C036 C031 S3 114(2) . .
C032 C031 S3 124.1(19) . .
C031 C032 C033 121(3) . .
C034 C033 C032 114(4) . .
C031 C036 C035 121(4) . .
C034 C035 C036 115(5) . .
C035 C034 C033 128(5) . .
C041 S4 Cd1 100.5(4) . .
C041 S4 Cd1 100.5(4) . 6_565
Cd1 S4 Cd1 112.35(16) . 6_565
C046 C041 C042 114(2) . .
C046 C041 S4 121.7(18) . .
C042 C041 S4 123.8(15) . .
C041 C042 C043 126(3) . .
C042 C043 C044 115(3) . .
C045 C044 C043 125(3) . .
C044 C045 C046 114(3) . .
C041 C046 C045 126(3) . .
O2 O1 S 58.9(7) 2_551 .
O2 O1 O2 92.3(11) 2_551 .
S O1 O2 50.9(11) . .
O2 O1 Cd1 68.7(9) 2_551 2_551
S O1 Cd1 126.4(8) . 2_551
O2 O1 Cd1 146.5(13) . 2_551
O2 O1 Cd2 154(2) 2_551 .
S O1 Cd2 124.9(8) . .
O2 O1 Cd2 77.7(12) . .
Cd1 O1 Cd2 106.9(5) 2_551 .
S O2 O1 60.8(9) . 2_551
S O2 O2 55.4(14) . 6_565
O1 O2 O2 94.5(14) 2_551 6_565
S O2 O1 52.3(9) . .
O1 O2 O1 87.1(14) 2_551 .
O2 O2 O1 93.6(11) 6_565 .
S O2 Cd1 137(2) . .
O1 O2 Cd1 77.8(12) 2_551 .
O2 O2 Cd1 122.4(10) 6_565 .
O1 O2 Cd1 141.5(18) . .
O2S O4S O3S 175(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.351(7) .
Cd1 O2 2.41(2) .
Cd1 S1 2.510(3) .
Cd1 S4 2.516(2) .
Cd1 O1 2.530(14) 2_551
Cd1 S2 2.547(3) .
Cd2 N1 2.370(7) .
Cd2 S2 2.495(3) .
Cd2 S3 2.519(3) .
Cd2 S1 2.546(4) 2_551
Cd2 O1 2.567(13) .
S O2 1.405(17) 6_565
S O2 1.405(17) .
S O2 1.405(17) 5_561
S O2 1.405(17) 2_551
S O1 1.432(13) .
S O1 1.432(12) 5_561
S O1 1.432(12) 6_565
S O1 1.432(13) 2_551
N2 C4 1.314(13) .
N2 C13 1.324(14) .
N1 C3 1.323(13) .
N1 C11 1.344(13) .
C1 C5 1.334(17) .
C1 C9 1.407(16) .
C1 C12 1.490(13) .
C2 C10 1.375(16) .
C2 C6 1.399(15) .
C2 C8 1.501(13) .
C3 C6 1.388(13) .
C4 C9 1.379(13) .
C5 C13 1.411(14) .
C7 C8 1.406(13) 7_551
C7 C12 1.446(13) .
C8 C12 1.351(14) 1_554
C8 C7 1.406(13) 7_551
C10 C11 1.371(14) .
C12 C8 1.351(14) 1_556
S1 C011 1.777(16) .
S1 Cd2 2.546(4) 2_551
C011 C016 1.371(13) .
C011 C012 1.401(13) .
C012 C013 1.375(15) .
C013 C014 1.389(15) .
C014 C015 1.394(14) .
C015 C016 1.387(13) .
S2 C021 1.784(15) .
C021 C022 1.354(14) .
C021 C026 1.373(13) .
C022 C023 1.395(14) .
C023 C024 1.364(16) .
C024 C025 1.370(16) .
C025 C026 1.386(15) .
S3 C031 1.73(2) .
S3 Cd2 2.519(3) 6_565
C031 C036 1.384(19) .
C031 C032 1.389(18) .
C032 C033 1.394(19) .
C033 C034 1.39(2) .
C036 C035 1.39(2) .
C035 C034 1.39(2) .
S4 C041 1.80(2) .
S4 Cd1 2.516(2) 6_565
C041 C046 1.340(16) .
C041 C042 1.340(17) .
C042 C043 1.352(16) .
C043 C044 1.357(17) .
C044 C045 1.341(17) .
C045 C046 1.374(17) .
O1 O2 1.43(3) 2_551
O1 O2 1.76(3) .
O1 Cd1 2.530(14) 2_551
O2 O1 1.43(3) 2_551
O2 O2 1.60(6) 6_565
O2S O4S 0.98(3) .
O3S O4S 1.36(3) .
O1W O2W 1.73(9) .
