#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:28:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179580 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/45/4504578.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_4504578
loop_
_publ_author_name
'An, Haiyan'
'Li, Yangguang'
'Xiao, Dongrong'
'Wang, Enbo'
'Sun, Chunyan'
_publ_section_title
;
 Self-Assembly of Extended High-Dimensional Architectures from
 Anderson-type Polyoxometalate Clusters
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1107
_journal_paper_doi               10.1021/cg050326p
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C24 H44 Ce2 I Mo6 N5 O47'
_chemical_formula_weight         2137.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.37(3)
_cell_angle_beta                 99.88(3)
_cell_angle_gamma                115.51(3)
_cell_formula_units_Z            1
_cell_length_a                   10.640(2)
_cell_length_b                   10.691(2)
_cell_length_c                   14.494(3)
_cell_measurement_reflns_used    13535
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     1376.9(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP diffractomete'
_diffrn_measurement_method       'Oscillation scans'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13535
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.621
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.791
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6216
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0740P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                5782
_reflns_number_total             6216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050326psi20050711_085157.cif
_cod_data_source_block           aa1232b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1376.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504578
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
I1 I -1.0000 0.0000 -1.0000 0.01407(9) Uani 1 2 d S
Mo1 Mo -0.67254(3) 0.15329(3) -0.83843(2) 0.01767(9) Uani 1 1 d .
Mo2 Mo -0.86462(3) -0.21093(3) -0.94259(2) 0.01712(9) Uani 1 1 d .
Mo3 Mo -1.19493(4) -0.36566(4) -1.10629(2) 0.02078(9) Uani 1 1 d .
Ce1 Ce -0.55953(2) 0.21685(2) -0.531243(13) 0.01623(8) Uani 1 1 d .
O1 O -0.9171(3) -0.0199(3) -0.88182(18) 0.0172(5) Uani 1 1 d .
O2 O -1.1902(3) -0.1469(3) -1.01675(18) 0.0178(5) Uani 1 1 d .
O3 O -1.0289(3) 0.1536(3) -0.93033(18) 0.0180(5) Uani 1 1 d .
O4 O -0.7405(3) 0.2891(3) -0.79787(18) 0.0233(6) Uani 1 1 d .
O5 O -0.6960(3) -0.0265(3) -0.92704(18) 0.0176(5) Uani 1 1 d .
O6 O -1.0730(3) -0.3332(3) -0.97781(19) 0.0205(5) Uani 1 1 d .
O7 O -0.5133(3) 0.2625(3) -0.8557(2) 0.0293(6) Uani 1 1 d .
O8 O -0.6305(3) 0.1323(3) -0.72415(19) 0.0247(6) Uani 1 1 d .
O9 O -0.8196(3) -0.2185(3) -0.8260(2) 0.0277(6) Uani 1 1 d .
O10 O -0.8200(4) -0.3214(4) -1.0186(2) 0.0308(6) Uani 1 1 d .
O11 O -1.3548(4) -0.4759(4) -1.0916(3) 0.0392(8) Uani 1 1 d .
O12 O -1.1548(5) -0.4768(4) -1.1857(2) 0.0407(8) Uani 1 1 d .
O13 O -0.3880(3) 0.4137(3) -0.5853(2) 0.0273(6) Uani 1 1 d .
O14 O -0.4653(3) 0.5749(3) -0.5983(2) 0.0270(6) Uani 1 1 d .
O15 O -0.5460(3) 0.1296(3) -0.3877(2) 0.0272(6) Uani 1 1 d .
O16 O -0.5920(3) -0.1031(3) -0.4297(2) 0.0247(6) Uani 1 1 d .
O17 O 0.0305(12) 0.4308(13) -0.5829(9) 0.084(3) Uani 0.50 1 d PDU
O18 O -0.074(2) 0.3860(16) -0.5281(14) 0.108(6) Uani 0.50 1 d PDU
O19 O -0.0802(14) 0.3798(15) -0.4844(10) 0.077(4) Uani 0.50 1 d PDU
C1 C -0.1365(5) 0.5380(6) -0.7731(3) 0.0340(10) Uani 1 1 d .
H1A H -0.0638 0.5138 -0.7802 0.041 Uiso 1 1 calc R
C2 C -0.2038(5) 0.5092(5) -0.7008(3) 0.0292(8) Uani 1 1 d .
H2A H -0.1791 0.4624 -0.6600 0.035 Uiso 1 1 calc R
C3 C -0.3089(4) 0.5512(4) -0.6901(3) 0.0202(7) Uani 1 1 d .
C4 C -0.3426(5) 0.6213(6) -0.7502(4) 0.0341(10) Uani 1 1 d .
H4A H -0.4095 0.6538 -0.7420 0.041 Uiso 1 1 calc R
C5 C -0.2767(6) 0.6427(7) -0.8222(4) 0.0432(12) Uani 1 1 d .
H5A H -0.3013 0.6870 -0.8650 0.052 Uiso 1 1 calc R
C6 C -0.3934(4) 0.5098(4) -0.6173(3) 0.0197(7) Uani 1 1 d .
C7 C -0.6862(6) -0.1150(6) -0.1646(4) 0.0411(11) Uani 1 1 d .
H7A H -0.7421 -0.2030 -0.1550 0.049 Uiso 1 1 calc R
C8 C -0.6677(6) -0.1169(5) -0.2564(3) 0.0346(10) Uani 1 1 d .
H8A H -0.7105 -0.2054 -0.3094 0.042 Uiso 1 1 calc R
C9 C -0.5841(4) 0.0154(4) -0.2681(3) 0.0213(7) Uani 1 1 d .
C10 C -0.5173(5) 0.1446(5) -0.1886(3) 0.0267(8) Uani 1 1 d .
H10A H -0.4582 0.2335 -0.1960 0.032 Uiso 1 1 calc R
C11 C -0.5381(5) 0.1423(6) -0.0977(3) 0.0340(10) Uani 1 1 d .
H11A H -0.4933 0.2291 -0.0430 0.041 Uiso 1 1 calc R
C12 C -0.5716(4) 0.0138(4) -0.3713(3) 0.0200(7) Uani 1 1 d .
N1 N -0.1775(5) 0.6004(5) -0.8313(3) 0.0356(9) Uani 1 1 d .
H1B H -0.1380 0.6146 -0.8777 0.043 Uiso 1 1 calc R
N2 N -0.6243(5) 0.0124(5) -0.0895(3) 0.0368(9) Uani 1 1 d .
H2B H -0.6401 0.0115 -0.0334 0.044 Uiso 1 1 calc R
N3 N 0.0000 0.5000 -0.5000 0.167(11) Uani 1 2 d SD
OW1 O -0.2948(4) 0.3635(4) -0.4028(2) 0.0425(8) Uani 1 1 d .
OW2 O -0.8002(4) 0.1273(4) -0.4917(3) 0.0416(8) Uani 1 1 d .
OW3 O -0.7264(4) -0.0695(4) -0.6150(2) 0.0357(7) Uani 1 1 d .
OW4 O -0.7249(3) 0.3126(3) -0.6041(2) 0.0289(6) Uani 1 1 d .
OW5 O -0.0670(5) 0.1189(5) -0.5616(4) 0.0574(11) Uani 1 1 d .
OW6A O -1.0279(15) -0.0354(17) -0.7201(9) 0.105(5) Uani 0.50 1 d P
OW6B O -1.0608(13) 0.0540(17) -0.7518(8) 0.082(4) Uani 0.50 1 d P
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'
N N 0.0061 0.0033 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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 I1 O2 180.000(1) 2_353 .
O2 I1 O1 93.44(12) 2_353 2_353
O2 I1 O1 86.56(12) . 2_353
O2 I1 O1 86.56(12) 2_353 .
O2 I1 O1 93.44(12) . .
O1 I1 O1 180.000(1) 2_353 .
O2 I1 O3 92.92(12) 2_353 2_353
O2 I1 O3 87.08(12) . 2_353
O1 I1 O3 93.30(12) 2_353 2_353
O1 I1 O3 86.70(12) . 2_353
O2 I1 O3 87.08(13) 2_353 .
O2 I1 O3 92.92(12) . .
O1 I1 O3 86.70(12) 2_353 .
O1 I1 O3 93.30(12) . .
O3 I1 O3 180.000(1) 2_353 .
O7 Mo1 O8 107.90(15) . .
O7 Mo1 O4 101.59(15) . .
O8 Mo1 O4 96.80(13) . .
O7 Mo1 O5 93.85(14) . .
O8 Mo1 O5 100.70(12) . .
O4 Mo1 O5 151.82(11) . .
O7 Mo1 O2 91.98(12) . 2_353
O8 Mo1 O2 159.57(12) . 2_353
O4 Mo1 O2 73.97(10) . 2_353
O5 Mo1 O2 82.16(11) . 2_353
O7 Mo1 O1 157.50(12) . .
O8 Mo1 O1 93.15(13) . .
O4 Mo1 O1 83.20(12) . .
O5 Mo1 O1 73.99(11) . .
O2 Mo1 O1 67.99(10) 2_353 .
O10 Mo2 O9 107.74(15) . .
O10 Mo2 O6 101.60(15) . .
O9 Mo2 O6 97.72(13) . .
O10 Mo2 O5 95.77(14) . .
O9 Mo2 O5 99.89(14) . .
O6 Mo2 O5 150.12(11) . .
O10 Mo2 O3 94.99(12) . 2_353
O9 Mo2 O3 156.87(12) . 2_353
O6 Mo2 O3 72.98(10) . 2_353
O5 Mo2 O3 81.51(11) . 2_353
O10 Mo2 O1 159.59(12) . .
O9 Mo2 O1 91.08(12) . .
O6 Mo2 O1 83.06(11) . .
O5 Mo2 O1 72.70(10) . .
O3 Mo2 O1 67.11(9) 2_353 .
O11 Mo3 O12 106.9(2) . .
O11 Mo3 O4 101.28(15) . 2_353
O12 Mo3 O4 96.43(14) . 2_353
O11 Mo3 O6 95.64(14) . .
O12 Mo3 O6 101.84(14) . .
O4 Mo3 O6 150.27(12) 2_353 .
O11 Mo3 O3 157.63(15) . 2_353
O12 Mo3 O3 94.40(16) . 2_353
O4 Mo3 O3 82.75(11) 2_353 2_353
O6 Mo3 O3 72.71(11) . 2_353
O11 Mo3 O2 93.03(15) . .
O12 Mo3 O2 158.81(15) . .
O4 Mo3 O2 71.98(10) 2_353 .
O6 Mo3 O2 82.96(11) . .
O3 Mo3 O2 67.06(10) 2_353 .
O14 Ce1 O16 137.42(10) 2_464 2_454
O14 Ce1 O15 80.19(10) 2_464 .
O16 Ce1 O15 82.36(9) 2_454 .
O14 Ce1 O13 83.97(10) 2_464 .
O16 Ce1 O13 82.85(10) 2_454 .
O15 Ce1 O13 136.87(11) . .
O14 Ce1 OW2 73.54(12) 2_464 .
O16 Ce1 OW2 133.84(11) 2_454 .
O15 Ce1 OW2 69.21(11) . .
O13 Ce1 OW2 142.14(10) . .
O14 Ce1 OW4 70.36(10) 2_464 .
O16 Ce1 OW4 144.05(9) 2_454 .
O15 Ce1 OW4 131.54(9) . .
O13 Ce1 OW4 77.96(10) . .
OW2 Ce1 OW4 66.04(10) . .
O14 Ce1 O8 134.53(9) 2_464 .
O16 Ce1 O8 76.50(9) 2_454 .
O15 Ce1 O8 143.49(10) . .
O13 Ce1 O8 69.55(11) . .
OW2 Ce1 O8 105.56(12) . .
OW4 Ce1 O8 68.42(9) . .
O14 Ce1 OW3 140.58(10) 2_464 .
O16 Ce1 OW3 70.44(11) 2_454 .
O15 Ce1 OW3 77.29(10) . .
O13 Ce1 OW3 133.60(10) . .
OW2 Ce1 OW3 68.37(12) . .
OW4 Ce1 OW3 102.05(11) . .
O8 Ce1 OW3 67.74(10) . .
O14 Ce1 OW1 69.73(12) 2_464 .
O16 Ce1 OW1 67.73(11) 2_454 .
O15 Ce1 OW1 67.91(11) . .
O13 Ce1 OW1 68.98(11) . .
OW2 Ce1 OW1 126.94(12) . .
OW4 Ce1 OW1 129.93(12) . .
O8 Ce1 OW1 127.49(10) . .
OW3 Ce1 OW1 128.00(12) . .
I1 O1 Mo1 102.57(11) . .
I1 O1 Mo2 102.68(11) . .
Mo1 O1 Mo2 90.32(10) . .
I1 O2 Mo1 102.87(11) . 2_353
I1 O2 Mo3 102.46(12) . .
Mo1 O2 Mo3 90.16(10) 2_353 .
I1 O3 Mo3 103.41(12) . 2_353
I1 O3 Mo2 103.50(11) . 2_353
Mo3 O3 Mo2 90.65(9) 2_353 2_353
Mo1 O4 Mo3 119.27(13) . 2_353
Mo1 O5 Mo2 117.62(13) . .
Mo2 O6 Mo3 118.80(13) . .
Mo1 O8 Ce1 153.97(16) . .
C6 O13 Ce1 135.3(3) . .
C6 O14 Ce1 138.8(3) . 2_464
C12 O15 Ce1 139.1(3) . .
C12 O16 Ce1 136.3(3) . 2_454
O18 O17 N3 42.8(7) . .
O19 O18 N3 96(2) . .
O19 O18 O17 143(3) . .
N3 O18 O17 67.0(12) . .
O18 O19 N3 53.6(17) . .
N1 C1 C2 118.7(4) . .
C3 C2 C1 119.1(4) . .
C4 C3 C2 119.5(4) . .
C4 C3 C6 120.2(4) . .
C2 C3 C6 120.2(3) . .
C5 C4 C3 119.1(4) . .
N1 C5 C4 120.2(4) . .
O13 C6 O14 127.0(3) . .
O13 C6 C3 117.2(3) . .
O14 C6 C3 115.8(3) . .
N2 C7 C8 120.1(4) . .
C7 C8 C9 118.4(4) . .
C10 C9 C8 120.2(4) . .
C10 C9 C12 121.5(4) . .
C8 C9 C12 118.3(4) . .
C9 C10 C11 119.7(4) . .
N2 C11 C10 118.7(4) . .
O15 C12 O16 127.7(3) . .
O15 C12 C9 115.3(3) . .
O16 C12 C9 117.0(3) . .
C1 N1 C5 123.3(4) . .
C7 N2 C11 122.7(4) . .
O18 N3 O18 180.0(12) . 2_564
O18 N3 O19 149.5(11) . 2_564
O18 N3 O19 30.5(11) 2_564 2_564
O18 N3 O19 30.5(11) . .
O18 N3 O19 149.5(11) 2_564 .
O19 N3 O19 180.0(12) 2_564 .
O18 N3 O17 70.2(12) . .
O18 N3 O17 109.8(12) 2_564 .
O19 N3 O17 83.9(7) 2_564 .
O19 N3 O17 96.1(7) . .
O18 N3 O17 109.8(12) . 2_564
O18 N3 O17 70.2(12) 2_564 2_564
O19 N3 O17 96.1(7) 2_564 2_564
O19 N3 O17 83.9(7) . 2_564
O17 N3 O17 180.000(2) . 2_564
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 O2 1.881(3) 2_353
I1 O2 1.881(3) .
I1 O1 1.889(2) 2_353
I1 O1 1.889(2) .
I1 O3 1.894(3) 2_353
I1 O3 1.894(3) .
Mo1 O7 1.694(3) .
Mo1 O8 1.732(3) .
Mo1 O4 1.905(3) .
Mo1 O5 1.934(3) .
Mo1 O2 2.311(3) 2_353
Mo1 O1 2.312(3) .
Mo2 O10 1.701(3) .
Mo2 O9 1.706(3) .
Mo2 O6 1.921(3) .
Mo2 O5 1.940(3) .
Mo2 O3 2.336(3) 2_353
Mo2 O1 2.362(3) .
Mo3 O11 1.685(3) .
Mo3 O12 1.701(3) .
Mo3 O4 1.938(3) 2_353
Mo3 O6 1.938(3) .
Mo3 O3 2.335(3) 2_353
Mo3 O2 2.372(3) .
Ce1 O14 2.437(3) 2_464
Ce1 O16 2.467(3) 2_454
Ce1 O15 2.475(3) .
Ce1 O13 2.514(3) .
Ce1 OW2 2.540(3) .
Ce1 OW4 2.583(3) .
Ce1 O8 2.593(3) .
Ce1 OW3 2.618(4) .
Ce1 OW1 2.627(4) .
O2 Mo1 2.311(3) 2_353
O3 Mo3 2.335(3) 2_353
O3 Mo2 2.336(3) 2_353
O4 Mo3 1.938(3) 2_353
O13 C6 1.240(5) .
O14 C6 1.260(5) .
O14 Ce1 2.437(3) 2_464
O15 C12 1.238(5) .
O16 C12 1.241(5) .
O16 Ce1 2.467(3) 2_454
O17 O18 1.45(2) .
O17 N3 1.424(13) .
O18 O19 0.66(2) .
O18 N3 1.051(15) .
O19 N3 1.298(12) .
C1 N1 1.317(6) .
C1 C2 1.387(6) .
C2 C3 1.391(6) .
C3 C4 1.369(6) .
C3 C6 1.522(5) .
C4 C5 1.361(6) .
C5 N1 1.330(7) .
C7 N2 1.331(7) .
C7 C8 1.375(6) .
C8 C9 1.378(6) .
C9 C10 1.370(6) .
C9 C12 1.521(4) .
C10 C11 1.377(5) .
C11 N2 1.342(7) .
N3 O18 1.051(15) 2_564
N3 O19 1.298(12) 2_564
N3 O17 1.424(13) 2_564
OW6A OW6B 1.298(18) .
