#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/66/4506666.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_4506666
loop_
_publ_author_name
'Gotthardt, Jan M.'
'White, Keith F.'
'Abrahams, Brendan F.'
'Ritchie, Chris'
'Boskovic, Colette'
_publ_section_title
;
 Fluorite Topology in Lanthanoid Coordination Polymers with Di- and
 Trimetallic Building Blocks
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4425
_journal_paper_doi               10.1021/cg3006103
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C34 H42 Ce O15.5 Si'
_chemical_formula_weight         866.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 99.271(2)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            8
_cell_length_a                   24.2895(4)
_cell_length_b                   15.9697(3)
_cell_length_c                   21.9356(5)
_cell_measurement_reflns_used    16198
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.8941
_cell_measurement_theta_min      3.3218
_cell_volume                     8397.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Supernova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32876
_diffrn_reflns_theta_full        74.11
_diffrn_reflns_theta_max         74.11
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    9.190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
The unit cell contains DMF and water molecules in accordance with the 
calculated molecular formula in agreement with the elemental analysis. 
;
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0390P)²+17.3203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                7370
_reflns_number_total             8365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3006103_si_002.cif
_cod_data_source_block           jgo27ce
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C34 H42 Ce O15.50 Si'
_cod_database_code               4506666
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
C1 C 0.29457(19) 0.9878(3) 0.65864(18) 0.0668(10) Uani 1 1 d .
C2 C 0.31631(15) 1.0551(2) 0.62103(15) 0.0523(8) Uani 1 1 d .
C3 C 0.29942(15) 1.0590(3) 0.55823(17) 0.0607(9) Uani 1 1 d .
H3 H 0.2754 1.0184 0.5385 0.073 Uiso 1 1 calc R
C4 C 0.31805(14) 1.1232(2) 0.52406(16) 0.0568(9) Uani 1 1 d .
H4 H 0.3059 1.1252 0.4817 0.068 Uiso 1 1 calc R
C5 C 0.35399(13) 1.1841(2) 0.55118(14) 0.0440(7) Uani 1 1 d .
C6 C 0.3697(2) 1.1791(3) 0.61488(18) 0.0770(13) Uani 1 1 d .
H6 H 0.3937 1.2194 0.6350 0.092 Uiso 1 1 calc R
C7 C 0.3509(2) 1.1166(3) 0.64877(17) 0.0779(13) Uani 1 1 d .
H7 H 0.3618 1.1158 0.6914 0.094 Uiso 1 1 calc R
C8 C -0.04161(12) 0.7723(2) 0.52754(14) 0.0442(7) Uani 1 1 d .
C9 C -0.01035(14) 0.7002(2) 0.52092(17) 0.0519(8) Uani 1 1 d .
H9 H -0.0285 0.6518 0.5049 0.062 Uiso 1 1 calc R
C10 C 0.04668(14) 0.6994(2) 0.53762(17) 0.0510(8) Uani 1 1 d .
H10 H 0.0667 0.6511 0.5321 0.061 Uiso 1 1 calc R
C11 C 0.07458(12) 0.7704(2) 0.56274(14) 0.0421(6) Uani 1 1 d .
C12 C 0.13676(12) 0.7708(2) 0.58029(14) 0.0430(7) Uani 1 1 d .
C13 C 0.04463(13) 0.8418(2) 0.57057(17) 0.0524(8) Uani 1 1 d .
H13 H 0.0629 0.8896 0.5877 0.063 Uiso 1 1 calc R
C14 C -0.01311(13) 0.8422(2) 0.55270(17) 0.0527(8) Uani 1 1 d .
H14 H -0.0330 0.8908 0.5578 0.063 Uiso 1 1 calc R
C15 C 0.28995(12) 0.6187(2) 0.55913(14) 0.0467(7) Uani 1 1 d .
C16 C 0.30091(13) 0.7717(2) 0.72556(15) 0.0480(7) Uani 1 1 d .
C17 C 0.32142(13) 0.7643(2) 0.79327(14) 0.0460(7) Uani 1 1 d .
C18 C 0.28410(13) 0.7447(2) 0.83315(15) 0.0512(8) Uani 1 1 d .
H18 H 0.2464 0.7382 0.8175 0.061 Uiso 1 1 calc R
C19 C 0.30244(13) 0.7348(2) 0.89560(15) 0.0515(8) Uani 1 1 d .
H19 H 0.2771 0.7197 0.9213 0.062 Uiso 1 1 calc R
C20 C 0.35842(12) 0.7471(2) 0.92100(14) 0.0442(7) Uani 1 1 d .
C21 C 0.39517(13) 0.7676(3) 0.88068(16) 0.0572(9) Uani 1 1 d .
H21 H 0.4327 0.7757 0.8962 0.069 Uiso 1 1 calc R
C22 C 0.37666(14) 0.7761(3) 0.81762(16) 0.0591(9) Uani 1 1 d .
H22 H 0.4019 0.7900 0.7916 0.071 Uiso 1 1 calc R
C23 C 0.35206(11) 0.3743(2) 0.52429(13) 0.0417(6) Uani 1 1 d .
C24 C 0.32282(15) 0.3882(2) 0.57316(16) 0.0524(8) Uani 1 1 d .
H24 H 0.3163 0.3437 0.5984 0.063 Uiso 1 1 calc R
C25 C 0.30333(15) 0.4670(2) 0.58472(16) 0.0541(8) Uani 1 1 d .
H25 H 0.2847 0.4753 0.6181 0.065 Uiso 1 1 calc R
C26 C 0.31151(12) 0.53390(19) 0.54664(14) 0.0422(6) Uani 1 1 d .
C27 C 0.34046(13) 0.5208(2) 0.49773(15) 0.0475(7) Uani 1 1 d .
H27 H 0.3462 0.5650 0.4719 0.057 Uiso 1 1 calc R
C28 C 0.36051(13) 0.4426(2) 0.48766(16) 0.0501(7) Uani 1 1 d .
H28 H 0.3804 0.4351 0.4553 0.060 Uiso 1 1 calc R
O1 O 0.3058(2) 0.9891(3) 0.71458(16) 0.143(2) Uani 1 1 d .
H1 H 0.3253 1.0299 0.7255 0.214 Uiso 1 1 calc R
O2 O 0.26270(10) 0.93296(16) 0.62962(12) 0.0590(6) Uani 1 1 d .
O3 O 0.15997(8) 0.83374(14) 0.60800(10) 0.0445(5) Uani 1 1 d .
O4 O 0.16513(9) 0.70930(14) 0.56580(10) 0.0474(5) Uani 1 1 d .
O5 O 0.28360(11) 0.63714(16) 0.61277(11) 0.0579(6) Uani 1 1 d .
O6 O 0.33553(9) 0.78456(17) 0.68915(11) 0.0566(6) Uani 1 1 d .
O7 O 0.24941(9) 0.76439(17) 0.70542(10) 0.0542(6) Uani 1 1 d .
O8 O 0.34230(10) 0.83679(19) 0.55405(12) 0.0678(7) Uani 1 1 d .
O9 O 0.22061(9) 0.82796(14) 0.48507(10) 0.0461(5) Uani 1 1 d .
Si1 Si 0.38069(3) 0.73001(5) 1.00609(4) 0.04097(18) Uani 1 1 d .
Ce1 Ce 0.258044(6) 0.790109(11) 0.595730(7) 0.04192(6) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -1.8482 9.6596 '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
O1 C1 O2 122.5(4) . .
O1 C1 C2 120.1(4) . .
O2 C1 C2 117.3(3) . .
C7 C2 C3 118.4(3) . .
C7 C2 C1 121.0(3) . .
C3 C2 C1 120.5(3) . .
C2 C3 C4 120.2(3) . .
C5 C4 C3 121.9(3) . .
C4 C5 C6 116.5(3) . .
C4 C5 Si1 122.7(2) . 6_575
C6 C5 Si1 120.8(3) . 6_575
C7 C6 C5 121.8(3) . .
C2 C7 C6 121.1(3) . .
C14 C8 C9 117.5(3) . .
C14 C8 Si1 122.4(2) . 8_465
C9 C8 Si1 120.0(2) . 8_465
C10 C9 C8 121.4(3) . .
C9 C10 C11 120.3(3) . .
C13 C11 C10 119.4(3) . .
C13 C11 C12 119.7(3) . .
C10 C11 C12 120.9(3) . .
O3 C12 O4 121.3(3) . .
O3 C12 C11 118.8(3) . .
O4 C12 C11 119.9(3) . .
O3 C12 Ce1 59.75(15) . .
O4 C12 Ce1 62.20(15) . .
C11 C12 Ce1 170.1(2) . .
C11 C13 C14 119.7(3) . .
C8 C14 C13 121.7(3) . .
O5 C15 O9 121.1(3) . 7_566
O5 C15 C26 119.2(3) . .
O9 C15 C26 119.7(3) 7_566 .
O5 C15 Ce1 56.88(17) . .
O9 C15 Ce1 64.35(17) 7_566 .
C26 C15 Ce1 173.4(2) . .
O7 C16 O6 121.0(3) . .
O7 C16 C17 119.6(3) . .
O6 C16 C17 119.4(3) . .
O7 C16 Ce1 58.98(16) . .
O6 C16 Ce1 62.07(17) . .
C17 C16 Ce1 177.8(2) . .
C22 C17 C18 118.7(3) . .
C22 C17 C16 121.6(3) . .
C18 C17 C16 119.7(3) . .
C19 C18 C17 120.7(3) . .
C18 C19 C20 121.2(3) . .
C21 C20 C19 117.5(3) . .
C21 C20 Si1 123.6(2) . .
C19 C20 Si1 118.8(2) . .
C22 C21 C20 121.1(3) . .
C17 C22 C21 120.8(3) . .
C28 C23 C24 117.4(3) . .
C28 C23 Si1 118.7(2) . 6_565
C24 C23 Si1 123.9(2) . 6_565
C25 C24 C23 121.2(3) . .
C24 C25 C26 120.2(3) . .
C25 C26 C27 119.2(3) . .
C25 C26 C15 119.9(3) . .
C27 C26 C15 120.9(3) . .
C28 C27 C26 119.9(3) . .
C27 C28 C23 122.2(3) . .
C1 O2 Ce1 143.7(3) . .
C12 O3 Ce1 94.85(18) . .
C12 O4 Ce1 92.12(18) . .
C15 O5 Ce1 98.8(2) . .
C16 O6 Ce1 91.91(19) . .
C16 O7 Ce1 95.18(19) . .
C15 O9 Ce1 151.8(2) 7_566 .
C15 O9 Ce1 90.19(19) 7_566 7_566
Ce1 O9 Ce1 112.78(8) . 7_566
C5 Si1 C8 107.67(14) 6_576 8_566
C5 Si1 C23 111.56(15) 6_576 6_566
C8 Si1 C23 108.88(14) 8_566 6_566
C5 Si1 C20 110.55(14) 6_576 .
C8 Si1 C20 111.74(14) 8_566 .
C23 Si1 C20 106.47(14) 6_566 .
O2 Ce1 O7 82.18(9) . .
O2 Ce1 O8 80.11(9) . .
O7 Ce1 O8 127.51(8) . .
O2 Ce1 O9 93.56(8) . .
O7 Ce1 O9 153.88(7) . .
O8 Ce1 O9 76.41(8) . .
O2 Ce1 O5 150.93(9) . .
O7 Ce1 O5 75.79(8) . .
O8 Ce1 O5 98.44(9) . .
O9 Ce1 O5 114.49(8) . .
O2 Ce1 O3 72.77(8) . .
O7 Ce1 O3 73.46(7) . .
O8 Ce1 O3 143.04(9) . .
O9 Ce1 O3 80.64(7) . .
O5 Ce1 O3 117.45(8) . .
O2 Ce1 O6 78.00(9) . .
O7 Ce1 O6 51.85(7) . .
O8 Ce1 O6 76.19(8) . .
O9 Ce1 O6 152.32(7) . .
O5 Ce1 O6 73.53(8) . .
O3 Ce1 O6 120.54(7) . .
O2 Ce1 O4 123.26(8) . .
O7 Ce1 O4 87.54(7) . .
O8 Ce1 O4 142.29(8) . .
O9 Ce1 O4 73.23(7) . .
O5 Ce1 O4 74.92(8) . .
O3 Ce1 O4 50.90(7) . .
O6 Ce1 O4 133.33(7) . .
O2 Ce1 O9 149.96(8) . 7_566
O7 Ce1 O9 125.23(8) . 7_566
O8 Ce1 O9 73.20(8) . 7_566
O9 Ce1 O9 67.22(8) . 7_566
O5 Ce1 O9 49.74(7) . 7_566
O3 Ce1 O9 123.04(6) . 7_566
O6 Ce1 O9 107.99(7) . 7_566
O4 Ce1 O9 74.74(7) . 7_566
O2 Ce1 C16 78.43(9) . .
O7 Ce1 C16 25.85(8) . .
O8 Ce1 C16 101.89(9) . .
O9 Ce1 C16 171.99(9) . .
O5 Ce1 C16 73.45(9) . .
O3 Ce1 C16 96.83(8) . .
O6 Ce1 C16 26.02(8) . .
O4 Ce1 C16 111.12(8) . .
O9 Ce1 C16 120.04(8) 7_566 .
O2 Ce1 C12 97.61(9) . .
O7 Ce1 C12 81.62(8) . .
O8 Ce1 C12 149.51(9) . .
O9 Ce1 C12 73.38(7) . .
O5 Ce1 C12 97.68(9) . .
O3 Ce1 C12 25.40(8) . .
O6 Ce1 C12 133.47(8) . .
O4 Ce1 C12 25.68(8) . .
O9 Ce1 C12 98.45(8) 7_566 .
C16 Ce1 C12 107.45(9) . .
O2 Ce1 C15 162.47(8) . .
O7 Ce1 C15 100.07(9) . .
O8 Ce1 C15 84.92(9) . .
O9 Ce1 C15 91.71(8) . .
O5 Ce1 C15 24.33(8) . .
O3 Ce1 C15 124.63(8) . .
O6 Ce1 C15 89.67(8) . .
O4 Ce1 C15 74.27(7) . .
O9 Ce1 C15 25.46(7) 7_566 .
C16 Ce1 C15 95.95(9) . .
C12 Ce1 C15 99.91(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.214(5) .
C1 O2 1.270(5) .
C1 C2 1.502(5) .
C2 C7 1.370(5) .
C2 C3 1.374(5) .
C3 C4 1.389(5) .
C4 C5 1.377(5) .
C5 C6 1.390(5) .
C5 Si1 1.867(3) 6_575
C6 C7 1.366(6) .
C8 C14 1.382(5) .
C8 C9 1.399(5) .
C8 Si1 1.870(3) 8_465
C9 C10 1.375(5) .
C10 C11 1.388(5) .
C11 C13 1.379(5) .
C11 C12 1.497(4) .
C12 O3 1.260(4) .
C12 O4 1.269(4) .
C12 Ce1 2.927(3) .
C13 C14 1.394(4) .
C15 O5 1.246(4) .
C15 O9 1.285(4) 7_566
C15 C26 1.493(5) .
C15 Ce1 2.989(3) .
C16 O7 1.263(4) .
C16 O6 1.266(4) .
C16 C17 1.493(4) .
C16 Ce1 2.885(3) .
C17 C22 1.375(4) .
C17 C18 1.393(5) .
C18 C19 1.380(5) .
C19 C20 1.398(4) .
C20 C21 1.393(5) .
C20 Si1 1.878(3) .
C21 C22 1.391(5) .
C23 C28 1.390(4) .
C23 C24 1.396(5) .
C23 Si1 1.873(3) 6_565
C24 C25 1.382(5) .
C25 C26 1.390(5) .
C26 C27 1.390(4) .
C27 C28 1.371(5) .
O2 Ce1 2.396(3) .
O3 Ce1 2.538(2) .
O4 Ce1 2.591(2) .
O5 Ce1 2.533(2) .
O6 Ce1 2.551(2) .
O7 Ce1 2.483(2) .
O8 Ce1 2.487(2) .
O9 C15 1.285(4) 7_566
O9 Ce1 2.524(2) .
O9 Ce1 2.695(2) 7_566
Si1 C5 1.867(3) 6_576
Si1 C8 1.870(3) 8_566
Si1 C23 1.873(3) 6_566
Ce1 O9 2.695(2) 7_566
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.015 -0.001 2026 16 ' '
2 1.000 -0.281 0.100 2010 16 ' '
