#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:32:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179584 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/49/4504985.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_4504985
loop_
_publ_author_name
'Michaelides, Adonis'
'Skoulika, Stavroula'
_publ_contact_author             'Stavroula Skoulika'
_publ_section_title
;
 Reactive Microporous Rare-Earth Coordination Polymers that Exhibit
 Single-Crystal-to-Single-Crystal Dehydration and Rehydration
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              529
_journal_paper_doi               10.1021/cg049725v
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C12 H16 Ce2 O20'
_chemical_formula_weight         760.48
_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                95.590(10)
_cell_angle_beta                 115.700(10)
_cell_angle_gamma                110.260(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3040(10)
_cell_length_b                   8.7280(10)
_cell_length_c                   9.1770(10)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      9.5
_cell_volume                     537.59(14)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  P4
_diffrn_measurement_method       scintillation
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2292
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.58
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.278
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²+2.3554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                1752
_reflns_number_total             1866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049725vsi20040805_010216.cif
_cod_data_source_block           ceacet1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+2.3554P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+2.3554P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        537.59(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504985
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_calc_flag
Ce1 Ce 0.08038(3) 0.00805(3) 0.26821(3) 0.01217(11) Uani 1 d
O1 O -0.1536(5) 0.0248(4) -0.0111(4) 0.0214(7) Uani 1 d
O2 O 0.3943(5) 0.0122(5) 0.2622(4) 0.0221(7) Uani 1 d
O3 O -0.0894(6) -0.2972(4) 0.0939(4) 0.0287(8) Uani 1 d
O4 O -0.0710(7) -0.4873(5) 0.2371(5) 0.0502(14) Uani 1 d
O5 O 0.3633(5) 0.1975(4) 0.5490(4) 0.0247(8) Uani 1 d
O6 O -0.1891(5) -0.1312(5) 0.3227(5) 0.0333(9) Uani 1 d
O7 O 0.2598(6) 0.2948(5) 0.2443(5) 0.0267(8) Uani 1 d
O8 O -0.0309(6) 0.2256(5) 0.3421(5) 0.0263(8) Uani 1 d
O9 O 0.2113(6) -0.1658(5) 0.4597(4) 0.0213(7) Uani 1 d
C1 C 0.3279(7) -0.0042(6) 0.1075(6) 0.0166(9) Uani 1 d
C2 C 0.4534(7) -0.0001(7) 0.0329(6) 0.0213(10) Uani 1 d
C3 C -0.1490(8) -0.4453(6) 0.1098(6) 0.0264(11) Uani 1 d
C4 C 0.3308(8) -0.4246(6) 0.0399(6) 0.0264(11) Uani 1 d
C5 C 0.4781(8) -0.3255(6) 0.1657(6) 0.0210(10) Uani 1 d
C6 C 0.3448(7) 0.2100(6) 0.6764(6) 0.0171(9) Uani 1 d
O10 O 0.3326(8) -0.4393(7) 0.5753(9) 0.081(2) Uani 1 d
H81 H -0.041(8) 0.307(8) 0.309(7) 0.021(15) Uiso 1 d
H71 H 0.208(10) 0.309(8) 0.151(9) 0.038(18) Uiso 1 d
H91 H 0.331(11) -0.143(9) 0.506(9) 0.040(19) Uiso 1 d
H92 H 0.183(12) -0.274(11) 0.416(10) 0.06(2) Uiso 1 d
H82 H -0.076(11) 0.208(10) 0.407(10) 0.06(2) Uiso 1 d
H72 H 0.379(11) 0.343(9) 0.301(9) 0.035(18) Uiso 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 0.0033 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'
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
O6 Ce1 O5 104.33(13) . .
O6 Ce1 O3 74.50(13) . .
O5 Ce1 O3 139.89(12) . .
O6 Ce1 O1 91.80(12) . .
O5 Ce1 O1 140.16(11) . .
O3 Ce1 O1 79.26(11) . .
O6 Ce1 O7 138.59(13) . .
O5 Ce1 O7 69.81(13) . .
O3 Ce1 O7 136.78(12) . .
O1 Ce1 O7 74.04(13) . .
O6 Ce1 O8 70.83(13) . .
O5 Ce1 O8 76.57(12) . .
O3 Ce1 O8 135.46(13) . .
O1 Ce1 O8 74.82(12) . .
O7 Ce1 O8 67.95(13) . .
O6 Ce1 O9 77.79(12) . .
O5 Ce1 O9 68.97(12) . .
O3 Ce1 O9 71.74(12) . .
O1 Ce1 O9 150.84(12) . .
O7 Ce1 O9 130.75(13) . .
O8 Ce1 O9 125.07(12) . .
O6 Ce1 O2 147.91(12) . .
O5 Ce1 O2 75.14(11) . .
O3 Ce1 O2 85.59(12) . .
O1 Ce1 O2 109.20(10) . .
O7 Ce1 O2 72.28(12) . .
O8 Ce1 O2 137.07(12) . .
O9 Ce1 O2 72.11(11) . .
O6 Ce1 O1 137.59(12) . 2
O5 Ce1 O1 117.37(11) . 2
O3 Ce1 O1 68.91(12) . 2
O1 Ce1 O1 61.31(12) . 2
O7 Ce1 O1 68.57(12) . 2
O8 Ce1 O1 124.51(11) . 2
O9 Ce1 O1 109.20(11) . 2
O2 Ce1 O1 48.80(10) . 2
O6 Ce1 C1 151.31(13) . .
O5 Ce1 C1 95.89(12) . .
O3 Ce1 C1 76.91(13) . .
O1 Ce1 C1 85.25(11) . .
O7 Ce1 C1 67.66(13) . .
O8 Ce1 C1 134.78(12) . .
O9 Ce1 C1 91.06(12) . .
O2 Ce1 C1 24.25(11) . .
O1 Ce1 C1 24.57(11) 2 .
C1 O1 Ce1 145.8(3) 2 .
C1 O1 Ce1 92.7(3) 2 2
Ce1 O1 Ce1 118.69(12) . 2
C1 O2 Ce1 96.4(3) . .
C3 O3 Ce1 139.6(3) . .
C6 O5 Ce1 121.3(3) . .
C6 O6 Ce1 170.1(4) 2_556 .
Ce1 O7 H71 115(5) . .
Ce1 O7 H72 119(5) . .
H71 O7 H72 117(7) . .
Ce1 O8 H81 133(4) . .
Ce1 O8 H82 116(5) . .
H81 O8 H82 111(7) . .
Ce1 O9 H91 119(5) . .
Ce1 O9 H92 121(5) . .
H91 O9 H92 89(6) . .
O2 C1 O1 121.9(4) . 2
O2 C1 C2 120.2(4) . .
O1 C1 C2 117.8(4) 2 .
O2 C1 Ce1 59.3(2) . .
O1 C1 Ce1 62.7(2) 2 .
C2 C1 Ce1 176.9(3) . .
C2 C2 C1 177.3(7) 2_655 .
O4 C3 O3 126.0(5) . .
O4 C3 C4 118.8(5) . 2_545
O3 C3 C4 115.1(4) . 2_545
C5 C4 C3 176.6(5) . 2_545
C4 C5 C6 177.2(5) . 2_656
O6 C6 O5 124.8(4) 2_556 .
O6 C6 C5 119.0(4) 2_556 2_656
O5 C6 C5 116.2(4) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O6 2.438(4) .
Ce1 O5 2.474(3) .
Ce1 O3 2.501(3) .
Ce1 O1 2.513(3) .
Ce1 O7 2.517(4) .
Ce1 O8 2.535(4) .
Ce1 O9 2.565(3) .
Ce1 O2 2.619(3) .
Ce1 O1 2.693(3) 2
Ce1 C1 3.027(4) .
O1 C1 1.260(5) 2
O1 Ce1 2.693(3) 2
O2 C1 1.251(6) .
O3 C3 1.262(6) .
O4 C3 1.229(6) .
O5 C6 1.242(6) .
O6 C6 1.241(6) 2_556
O7 H71 0.82(7) .
O7 H72 0.80(7) .
O8 H81 0.81(6) .
O8 H82 0.83(8) .
O9 H91 0.83(8) .
O9 H92 0.89(9) .
C1 O1 1.260(5) 2
C1 C2 1.468(7) .
C2 C2 1.169(10) 2_655
C3 C4 1.472(7) 2_545
C4 C5 1.194(7) .
C4 C3 1.472(7) 2_545
C5 C6 1.456(7) 2_656
C6 O6 1.241(6) 2_556
C6 C5 1.456(7) 2_656
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
O6 Ce1 O1 C1 8.8(6) . 2
O5 Ce1 O1 C1 -106.3(6) . 2
O3 Ce1 O1 C1 82.6(6) . 2
O7 Ce1 O1 C1 -131.7(6) . 2
O8 Ce1 O1 C1 -60.8(5) . 2
O9 Ce1 O1 C1 76.6(6) . 2
O2 Ce1 O1 C1 164.1(5) . 2
O1 Ce1 O1 C1 154.4(6) 2 2
C1 Ce1 O1 C1 160.2(5) . 2
O6 Ce1 O1 Ce1 -145.58(15) . 2
O5 Ce1 O1 Ce1 99.3(2) . 2
O3 Ce1 O1 Ce1 -71.72(16) . 2
O7 Ce1 O1 Ce1 73.94(16) . 2
O8 Ce1 O1 Ce1 144.85(17) . 2
O9 Ce1 O1 Ce1 -77.8(3) . 2
O2 Ce1 O1 Ce1 9.71(18) . 2
O1 Ce1 O1 Ce1 0.0 2 2
C1 Ce1 O1 Ce1 5.83(15) . 2
O6 Ce1 O2 C1 118.7(3) . .
O5 Ce1 O2 C1 -147.9(3) . .
O3 Ce1 O2 C1 67.6(3) . .
O1 Ce1 O2 C1 -9.4(3) . .
O7 Ce1 O2 C1 -74.8(3) . .
O8 Ce1 O2 C1 -97.6(3) . .
O9 Ce1 O2 C1 139.8(3) . .
O1 Ce1 O2 C1 1.9(3) 2 .
O6 Ce1 O3 C3 -49.7(6) . .
O5 Ce1 O3 C3 44.3(6) . .
O1 Ce1 O3 C3 -144.6(6) . .
O7 Ce1 O3 C3 163.1(5) . .
O8 Ce1 O3 C3 -89.5(6) . .
O9 Ce1 O3 C3 32.3(5) . .
O2 Ce1 O3 C3 104.9(6) . .
O1 Ce1 O3 C3 152.2(6) 2 .
C1 Ce1 O3 C3 127.9(6) . .
O6 Ce1 O5 C6 -2.8(4) . .
O3 Ce1 O5 C6 -85.6(4) . .
O1 Ce1 O5 C6 108.1(3) . .
O7 Ce1 O5 C6 134.1(4) . .
O8 Ce1 O5 C6 63.0(3) . .
O9 Ce1 O5 C6 -73.4(3) . .
O2 Ce1 O5 C6 -149.6(4) . .
O1 Ce1 O5 C6 -174.8(3) 2 .
C1 Ce1 O5 C6 -162.3(3) . .
O5 Ce1 O6 C6 167(2) . 2_556
O3 Ce1 O6 C6 -54(2) . 2_556
O1 Ce1 O6 C6 24(2) . 2_556
O7 Ce1 O6 C6 92(2) . 2_556
O8 Ce1 O6 C6 97(2) . 2_556
O9 Ce1 O6 C6 -128(2) . 2_556
O2 Ce1 O6 C6 -108(2) . 2_556
O1 Ce1 O6 C6 -23(2) 2 2_556
C1 Ce1 O6 C6 -59(2) . 2_556
Ce1 O2 C1 O1 -3.6(5) . 2
Ce1 O2 C1 C2 176.4(4) . .
O6 Ce1 C1 O2 -103.9(4) . .
O5 Ce1 C1 O2 31.1(3) . .
O3 Ce1 C1 O2 -108.9(3) . .
O1 Ce1 C1 O2 171.1(3) . .
O7 Ce1 C1 O2 96.4(3) . .
O8 Ce1 C1 O2 108.0(3) . .
O9 Ce1 C1 O2 -37.9(3) . .
O1 Ce1 C1 O2 -176.6(5) 2 .
O6 Ce1 C1 O1 72.7(4) . 2
O5 Ce1 C1 O1 -152.4(3) . 2
O3 Ce1 C1 O1 67.7(3) . 2
O1 Ce1 C1 O1 -12.4(3) . 2
O7 Ce1 C1 O1 -87.1(3) . 2
O8 Ce1 C1 O1 -75.5(3) . 2
O9 Ce1 C1 O1 138.7(3) . 2
O2 Ce1 C1 O1 176.6(5) . 2
O6 Ce1 C1 C2 174(6) . .
O5 Ce1 C1 C2 -51(6) . .
O3 Ce1 C1 C2 169(6) . .
O1 Ce1 C1 C2 89(6) . .
O7 Ce1 C1 C2 14(6) . .
O8 Ce1 C1 C2 26(6) . .
O9 Ce1 C1 C2 -120(6) . .
O2 Ce1 C1 C2 -82(6) . .
O1 Ce1 C1 C2 101(6) 2 .
O2 C1 C2 C2 160(15) . 2_655
O1 C1 C2 C2 -20(15) 2 2_655
Ce1 C1 C2 C2 -120(14) . 2_655
Ce1 O3 C3 O4 -32.9(10) . .
Ce1 O3 C3 C4 146.1(4) . 2_545
C3 C4 C5 C6 -21(20) 2_545 2_656
Ce1 O5 C6 O6 0.5(6) . 2_556
Ce1 O5 C6 C5 180.0(3) . 2_656
