#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:32:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179584 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/49/4504986.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_4504986
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 H12 Ce2 O18'
_chemical_formula_weight         724.46
_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                94.83(4)
_cell_angle_beta                 115.540(10)
_cell_angle_gamma                111.93(2)
_cell_formula_units_Z            2
_cell_length_a                   8.279(2)
_cell_length_b                   8.731(3)
_cell_length_c                   9.098(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      9.3
_cell_volume                     526.3(3)
_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 0.669
_diffrn_measured_fraction_theta_max 0.669
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       2
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1241
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.96
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.357
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.184
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          1.159
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0560P)²+6.0496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                1187
_reflns_number_total             1241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049725vsi20040805_010240.cif
_cod_data_source_block           ceac5a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+6.0496P] 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^)+(0.0560P)^2^+6.0496P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504986
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 0.41533(8) 0.48451(8) 0.72520(7) 0.0201(2) Uani 1 d
O1 O 0.6588(11) 0.4845(11) 1.0135(11) 0.029(2) Uani 1 d
O2 O 0.1063(11) 0.4866(13) 0.7381(10) 0.035(2) Uani 1 d
O3 O 0.5873(13) 0.7910(12) 0.8990(11) 0.0345(19) Uani 1 d
O4 O 0.5326(18) 0.9828(16) 0.7657(15) 0.061(3) Uani 1 d
O5 O 0.1199(13) 0.2845(13) 0.4465(11) 0.036(2) Uani 1 d
O6 O 0.6903(13) 0.6268(14) 0.6690(15) 0.045(3) Uani 1 d
O7 O 0.2323(13) 0.1990(13) 0.7615(12) 0.038(2) Uani 1 d
O8 O 0.5232(14) 0.2666(12) 0.6574(11) 0.037(2) Uani 1 d
O9 O 0.2847(13) 0.6612(13) 0.5349(12) 0.0281(17) Uani 1 d
C1 C 0.1720(16) 0.5011(16) 0.8918(16) 0.026(3) Uani 1 d
C2 C 0.0494(16) 0.4996(17) 0.9693(18) 0.028(3) Uani 1 d
C3 C 0.6341(17) 0.9416(17) 0.8849(15) 0.032(3) Uani 1 d
C4 C 0.181(2) 0.9254(18) 0.9687(18) 0.037(3) Uani 1 d
C5 C 0.0292(16) 0.8263(16) 0.8405(15) 0.029(2) Uani 1 d
C6 C 0.1448(15) 0.2838(15) 0.3206(15) 0.022(2) Uani 1 d
H91 H 0.15(3) 0.61(3) 0.45(3) 0.080 Uiso 1 d
H92 H 0.34(3) 0.77(3) 0.58(3) 0.080 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 106.1(3) . .
O6 Ce1 O3 75.4(3) . .
O5 Ce1 O3 140.4(3) . .
O6 Ce1 O8 71.3(3) . .
O5 Ce1 O8 77.3(3) . .
O3 Ce1 O8 136.1(3) . .
O6 Ce1 O7 139.5(3) . .
O5 Ce1 O7 69.8(3) . .
O3 Ce1 O7 134.2(3) . .
O8 Ce1 O7 68.5(3) . .
O6 Ce1 O1 90.8(3) . .
O5 Ce1 O1 141.4(3) . .
O3 Ce1 O1 76.9(3) . .
O8 Ce1 O1 75.8(3) . .
O7 Ce1 O1 74.9(3) . .
O6 Ce1 O9 78.7(3) . .
O5 Ce1 O9 70.7(3) . .
O3 Ce1 O9 70.9(3) . .
O8 Ce1 O9 127.3(3) . .
O7 Ce1 O9 131.4(3) . .
O1 Ce1 O9 147.7(3) . .
O6 Ce1 O2 147.2(3) . .
O5 Ce1 O2 75.5(3) . .
O3 Ce1 O2 83.1(3) . .
O8 Ce1 O2 138.3(3) . .
O7 Ce1 O2 72.7(3) . .
O1 Ce1 O2 108.3(2) . .
O9 Ce1 O2 70.9(3) . .
O6 Ce1 O1 137.9(3) . 2_667
O5 Ce1 O1 115.5(2) . 2_667
O3 Ce1 O1 68.6(3) . 2_667
O8 Ce1 O1 123.1(3) . 2_667
O7 Ce1 O1 66.3(3) . 2_667
O1 Ce1 O1 60.7(2) . 2_667
O9 Ce1 O1 108.3(2) . 2_667
O2 Ce1 O1 47.9(2) . 2_667
O6 Ce1 C1 150.5(4) . .
O5 Ce1 C1 95.3(3) . .
O3 Ce1 C1 75.2(3) . .
O8 Ce1 C1 134.6(3) . .
O7 Ce1 C1 67.0(3) . .
O1 Ce1 C1 84.5(3) . .
O9 Ce1 C1 89.8(3) . .
O2 Ce1 C1 23.9(3) . .
O1 Ce1 C1 24.1(3) 2_667 .
C1 O1 Ce1 147.3(7) 2_667 .
C1 O1 Ce1 92.4(7) 2_667 2_667
Ce1 O1 Ce1 119.3(2) . 2_667
C1 O2 Ce1 97.1(6) . .
C3 O3 Ce1 141.4(8) . .
C6 O5 Ce1 116.5(7) . .
C6 O6 Ce1 165.8(9) 2_666 .
Ce1 O9 H91 120(10) . .
Ce1 O9 H92 116(10) . .
H91 O9 H92 116(10) . .
O2 C1 O1 122.5(8) . 2_667
O2 C1 C2 120.7(10) . .
O1 C1 C2 116.8(12) 2_667 .
O2 C1 Ce1 59.0(5) . .
O1 C1 Ce1 63.5(5) 2_667 .
C2 C1 Ce1 177.2(8) . .
C2 C2 C1 179.0(17) 2_567 .
O4 C3 O3 125.7(13) . .
O4 C3 C4 119.8(13) . 2_677
O3 C3 C4 114.3(11) . 2_677
C5 C4 C3 174.3(13) . 2_677
C4 C5 C6 175.1(12) . 2_566
O5 C6 O6 123.2(12) . 2_666
O5 C6 C5 116.0(9) . 2_566
O6 C6 C5 120.9(10) 2_666 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O6 2.446(8) .
Ce1 O5 2.486(9) .
Ce1 O3 2.488(10) .
Ce1 O8 2.519(7) .
Ce1 O7 2.523(9) .
Ce1 O1 2.526(8) .
Ce1 O9 2.575(8) .
Ce1 O2 2.618(6) .
Ce1 O1 2.716(7) 2_667
Ce1 C1 3.031(9) .
O1 C1 1.237(14) 2_667
O1 Ce1 2.716(7) 2_667
O2 C1 1.237(15) .
O3 C3 1.259(17) .
O4 C3 1.232(17) .
O5 C6 1.248(14) .
O6 C6 1.250(14) 2_666
O9 H91 0.9(3) .
O9 H92 0.9(3) .
C1 O1 1.237(14) 2_667
C1 C2 1.462(14) .
C2 C2 1.17(2) 2_567
C3 C4 1.456(19) 2_677
C4 C5 1.200(19) .
C4 C3 1.456(19) 2_677
C5 C6 1.434(17) 2_566
C6 O6 1.250(14) 2_666
C6 C5 1.434(16) 2_566
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 -17.1(15) . 2_667
O5 Ce1 O1 C1 100.5(15) . 2_667
O3 Ce1 O1 C1 -91.9(15) . 2_667
O8 Ce1 O1 C1 53.4(15) . 2_667
O7 Ce1 O1 C1 124.5(15) . 2_667
O9 Ce1 O1 C1 -87.0(15) . 2_667
O2 Ce1 O1 C1 -170.0(15) . 2_667
O1 Ce1 O1 C1 -164.5(17) 2_667 2_667
C1 Ce1 O1 C1 -167.9(13) . 2_667
O6 Ce1 O1 Ce1 147.4(4) . 2_667
O5 Ce1 O1 Ce1 -95.0(4) . 2_667
O3 Ce1 O1 Ce1 72.6(4) . 2_667
O8 Ce1 O1 Ce1 -142.1(4) . 2_667
O7 Ce1 O1 Ce1 -71.0(4) . 2_667
O9 Ce1 O1 Ce1 77.6(5) . 2_667
O2 Ce1 O1 Ce1 -5.5(5) . 2_667
O1 Ce1 O1 Ce1 0.000(1) 2_667 2_667
C1 Ce1 O1 Ce1 -3.4(4) . 2_667
O6 Ce1 O2 C1 -117.7(9) . .
O5 Ce1 O2 C1 145.0(9) . .
O3 Ce1 O2 C1 -68.6(8) . .
O8 Ce1 O2 C1 94.1(9) . .
O7 Ce1 O2 C1 72.1(8) . .
O1 Ce1 O2 C1 5.1(9) . .
O9 Ce1 O2 C1 -140.7(9) . .
O1 Ce1 O2 C1 -1.3(7) 2_667 .
O6 Ce1 O3 C3 59.0(11) . .
O5 Ce1 O3 C3 -38.7(13) . .
O8 Ce1 O3 C3 100.6(11) . .
O7 Ce1 O3 C3 -153.6(10) . .
O1 Ce1 O3 C3 153.4(11) . .
O9 Ce1 O3 C3 -23.8(11) . .
O2 Ce1 O3 C3 -96.0(11) . .
O1 Ce1 O3 C3 -143.3(12) 2_667 .
C1 Ce1 O3 C3 -118.9(12) . .
O6 Ce1 O5 C6 -1.4(9) . .
O3 Ce1 O5 C6 85.0(8) . .
O8 Ce1 O5 C6 -67.4(8) . .
O7 Ce1 O5 C6 -138.8(9) . .
O1 Ce1 O5 C6 -114.1(8) . .
O9 Ce1 O5 C6 70.1(8) . .
O2 Ce1 O5 C6 144.6(9) . .
O1 Ce1 O5 C6 171.7(8) 2_667 .
C1 Ce1 O5 C6 158.1(8) . .
O5 Ce1 O6 C6 -177(4) . 2_666
O3 Ce1 O6 C6 44(4) . 2_666
O8 Ce1 O6 C6 -107(4) . 2_666
O7 Ce1 O6 C6 -99(4) . 2_666
O1 Ce1 O6 C6 -32(4) . 2_666
O9 Ce1 O6 C6 117(4) . 2_666
O2 Ce1 O6 C6 95(4) . 2_666
O1 Ce1 O6 C6 12(4) 2_667 2_666
C1 Ce1 O6 C6 48(4) . 2_666
Ce1 O2 C1 O1 2.6(14) . 2_667
Ce1 O2 C1 C2 -176.7(10) . .
O6 Ce1 C1 O2 102.9(10) . .
O5 Ce1 C1 O2 -33.9(8) . .
O3 Ce1 C1 O2 107.0(8) . .
O8 Ce1 C1 O2 -111.3(8) . .
O7 Ce1 C1 O2 -99.3(8) . .
O1 Ce1 C1 O2 -175.2(8) . .
O9 Ce1 C1 O2 36.7(8) . .
O1 Ce1 C1 O2 177.6(13) 2_667 .
O6 Ce1 C1 O1 -74.7(10) . 2_667
O5 Ce1 C1 O1 148.5(7) . 2_667
O3 Ce1 C1 O1 -70.6(7) . 2_667
O8 Ce1 C1 O1 71.1(8) . 2_667
O7 Ce1 C1 O1 83.1(7) . 2_667
O1 Ce1 C1 O1 7.3(8) . 2_667
O9 Ce1 C1 O1 -140.8(7) . 2_667
O2 Ce1 C1 O1 -177.6(13) . 2_667
O6 Ce1 C1 C2 -172(18) . .
O5 Ce1 C1 C2 51(18) . .
O3 Ce1 C1 C2 -168(18) . .
O8 Ce1 C1 C2 -27(18) . .
O7 Ce1 C1 C2 -15(18) . .
O1 Ce1 C1 C2 -91(18) . .
O9 Ce1 C1 C2 121(18) . .
O2 Ce1 C1 C2 85(18) . .
O1 Ce1 C1 C2 -98(18) 2_667 .
O2 C1 C2 C2 -52(100) . 2_567
O1 C1 C2 C2 128(100) 2_667 2_567
Ce1 C1 C2 C2 -135(100) . 2_567
Ce1 O3 C3 O4 35.4(19) . .
Ce1 O3 C3 C4 -148.8(9) . 2_677
C3 C4 C5 C6 28(24) 2_677 2_566
Ce1 O5 C6 O6 2.3(15) . 2_666
Ce1 O5 C6 C5 -177.3(8) . 2_566
