#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:16:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180420 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208950.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_7208950
loop_
_publ_author_name
'Saines, Paul J.'
'Steinmann, Mark'
'Tan, Jin-Chong'
'Yeung, Hamish H.-M.'
'Cheetham, Anthony K.'
_publ_section_title
;
 Structural diversity and luminescent properties of lanthanide 2,2- and
 2,3-dimethylsuccinate frameworks
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              100
_journal_paper_doi               10.1039/c2ce26279g
_journal_volume                  15
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H21 Ce1 O10'
_chemical_formula_sum            'C12 H21 Ce O10'
_chemical_formula_weight         465.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-17T10:14:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7047(4)
_cell_length_b                   8.86430(10)
_cell_length_c                   8.89110(10)
_cell_measurement_reflns_used    5879
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.6713
_cell_measurement_theta_min      3.2387
_cell_measurement_wavelength     0.71073
_cell_volume                     1631.81(4)
_computing_cell_refinement
'CrysAlisPro V1.171.35.11 (Agilent Technologies)'
_computing_data_collection
'CrysAlisPro V1.171.35.11 (Agilent Technologies)'
_computing_data_reduction
'CrysAlisPro V1.171.35.11 (Agilent Technologies)'
_computing_molecular_graphics    'Diamond (Brandenburg 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.931
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15888
_diffrn_reflns_theta_full        30.44
_diffrn_reflns_theta_max         32.75
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.1471
_exptl_crystal_size_min          0.0488
_refine_diff_density_max         1.659
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2812
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0170P)²+1.1785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                2162
_reflns_number_total             2812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26279g.txt
_cod_data_source_block           Compound2
_cod_database_code               7208950
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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
Ce1 Ce 0.5000 1.039158(15) 0.2500 0.00870(5) Uani 1 2 d S
O1 O 0.55582(8) 0.57820(16) 0.29735(18) 0.0176(3) Uani 1 1 d D
H1 H 0.5194 0.5880 0.2626 0.026 Uiso 0.50 1 calc PRD
O2 O 0.56827(7) 0.80293(15) 0.19045(15) 0.0133(3) Uani 1 1 d .
C1 C 0.58849(10) 0.6988(2) 0.2731(2) 0.0111(3) Uani 1 1 d .
C2 C 0.65541(10) 0.7102(2) 0.3460(2) 0.0129(4) Uani 1 1 d .
C4 C 0.66636(12) 0.5818(2) 0.4576(3) 0.0213(5) Uani 1 1 d .
H4A H 0.6337 0.5852 0.5342 0.032 Uiso 1 1 calc R
H4B H 0.7082 0.5926 0.5031 0.032 Uiso 1 1 calc R
H4C H 0.6641 0.4870 0.4058 0.032 Uiso 1 1 calc R
C3 C 0.70601(11) 0.7038(3) 0.2198(3) 0.0252(5) Uani 1 1 d .
H3A H 0.7045 0.6066 0.1722 0.038 Uiso 1 1 calc R
H3B H 0.7482 0.7200 0.2614 0.038 Uiso 1 1 calc R
H3C H 0.6969 0.7807 0.1468 0.038 Uiso 1 1 calc R
O4 O 0.55668(7) 0.94826(15) 0.48315(15) 0.0128(3) Uani 1 1 d .
C5 C 0.66330(10) 0.8644(2) 0.4254(2) 0.0125(4) Uani 1 1 d .
H5A H 0.7043 0.8661 0.4780 0.015 Uiso 1 1 calc R
H5B H 0.6641 0.9436 0.3502 0.015 Uiso 1 1 calc R
C6 C 0.60973(10) 0.8963(2) 0.5361(2) 0.0121(4) Uani 1 1 d .
O3 O 0.61579(8) 0.87053(16) 0.67388(15) 0.0163(3) Uani 1 1 d .
O1W O 0.47282(8) 1.27584(17) 0.10154(16) 0.0184(3) Uani 1 1 d D
H1WA H 0.4629(13) 1.262(3) 0.0104(13) 0.028 Uiso 1 1 d D
H1WB H 0.4533(11) 1.354(2) 0.132(3) 0.028 Uiso 1 1 d 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
O4 Ce1 O4 142.62(6) 4_655 .
O4 Ce1 O1W 142.74(5) 4_655 4_655
O4 Ce1 O1W 74.52(5) . 4_655
O4 Ce1 O1W 74.52(5) 4_655 .
O4 Ce1 O1W 142.74(5) . .
O1W Ce1 O1W 68.74(7) 4_655 .
O4 Ce1 O2 69.73(4) 4_655 4_655
O4 Ce1 O2 80.01(5) . 4_655
O1W Ce1 O2 133.18(5) 4_655 4_655
O1W Ce1 O2 130.91(5) . 4_655
O4 Ce1 O2 80.01(4) 4_655 .
O4 Ce1 O2 69.73(4) . .
O1W Ce1 O2 130.91(5) 4_655 .
O1W Ce1 O2 133.18(5) . .
O2 Ce1 O2 71.57(6) 4_655 .
O4 Ce1 O3 83.32(5) 4_655 5_676
O4 Ce1 O3 108.20(4) . 5_676
O1W Ce1 O3 79.39(5) 4_655 5_676
O1W Ce1 O3 71.27(5) . 5_676
O2 Ce1 O3 72.15(5) 4_655 5_676
O2 Ce1 O3 143.41(5) . 5_676
O4 Ce1 O3 108.20(4) 4_655 8_575
O4 Ce1 O3 83.32(5) . 8_575
O1W Ce1 O3 71.27(5) 4_655 8_575
O1W Ce1 O3 79.40(5) . 8_575
O2 Ce1 O3 143.41(5) 4_655 8_575
O2 Ce1 O3 72.15(5) . 8_575
O3 Ce1 O3 144.37(7) 5_676 8_575
O4 Ce1 O4 58.80(6) 4_655 8_575
O4 Ce1 O4 123.03(6) . 8_575
O1W Ce1 O4 109.41(5) 4_655 8_575
O1W Ce1 O4 66.31(5) . 8_575
O2 Ce1 O4 117.41(4) 4_655 8_575
O2 Ce1 O4 66.91(4) . 8_575
O3 Ce1 O4 128.65(4) 5_676 8_575
O3 Ce1 O4 49.43(4) 8_575 8_575
O4 Ce1 O4 123.02(6) 4_655 5_676
O4 Ce1 O4 58.80(6) . 5_676
O1W Ce1 O4 66.31(5) 4_655 5_676
O1W Ce1 O4 109.41(5) . 5_676
O2 Ce1 O4 66.91(4) 4_655 5_676
O2 Ce1 O4 117.41(4) . 5_676
O3 Ce1 O4 49.43(4) 5_676 5_676
O3 Ce1 O4 128.65(4) 8_575 5_676
O4 Ce1 O4 175.18(6) 8_575 5_676
O4 Ce1 C6 103.23(5) 4_655 5_676
O4 Ce1 C6 83.84(5) . 5_676
O1W Ce1 C6 71.51(5) 4_655 5_676
O1W Ce1 C6 90.23(5) . 5_676
O2 Ce1 C6 67.19(5) 4_655 5_676
O2 Ce1 C6 134.06(5) . 5_676
O3 Ce1 C6 24.37(5) 5_676 5_676
O3 Ce1 C6 142.64(5) 8_575 5_676
O4 Ce1 C6 152.86(5) 8_575 5_676
O4 Ce1 C6 25.06(5) 5_676 5_676
O4 Ce1 C6 83.84(5) 4_655 8_575
O4 Ce1 C6 103.23(5) . 8_575
O1W Ce1 C6 90.23(5) 4_655 8_575
O1W Ce1 C6 71.51(5) . 8_575
O2 Ce1 C6 134.06(5) 4_655 8_575
O2 Ce1 C6 67.19(5) . 8_575
O3 Ce1 C6 142.64(5) 5_676 8_575
O3 Ce1 C6 24.37(5) 8_575 8_575
O4 Ce1 C6 25.06(5) 8_575 8_575
O4 Ce1 C6 152.86(5) 5_676 8_575
C6 Ce1 C6 158.13(7) 5_676 8_575
C1 O2 Ce1 131.38(12) . .
O2 C1 O1 122.46(18) . .
O2 C1 C2 120.13(17) . .
O1 C1 C2 117.38(17) . .
C4 C2 C1 111.09(17) . .
C4 C2 C3 110.23(18) . .
C1 C2 C3 107.75(16) . .
C4 C2 C5 110.24(16) . .
C1 C2 C5 110.29(16) . .
C3 C2 C5 107.13(17) . .
C6 O4 Ce1 144.94(12) . .
C6 O4 Ce1 93.77(11) . 5_676
Ce1 O4 Ce1 121.20(6) . 5_676
C6 C5 C2 112.68(16) . .
O3 C6 O4 120.73(18) . .
O3 C6 C5 122.00(18) . .
O4 C6 C5 117.25(16) . .
O3 C6 Ce1 59.57(11) . 5_676
O4 C6 Ce1 61.17(10) . 5_676
C5 C6 Ce1 178.38(14) . 5_676
C6 O3 Ce1 96.06(12) . 5_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O4 2.5147(14) 4_655
Ce1 O4 2.5147(14) .
Ce1 O1W 2.5418(15) 4_655
Ce1 O1W 2.5418(15) .
Ce1 O2 2.5813(14) 4_655
Ce1 O2 2.5813(14) .
Ce1 O3 2.6165(15) 5_676
Ce1 O3 2.6165(15) 8_575
Ce1 O4 2.6492(14) 8_575
Ce1 O4 2.6493(14) 5_676
Ce1 C6 3.018(2) 5_676
Ce1 C6 3.018(2) 8_575
O1 C1 1.284(2) .
O2 C1 1.252(2) .
C1 C2 1.533(3) .
C2 C4 1.527(3) .
C2 C3 1.536(3) .
C2 C5 1.547(3) .
O4 C6 1.281(2) .
O4 Ce1 2.6493(14) 5_676
C5 C6 1.509(3) .
C6 O3 1.252(2) .
C6 Ce1 3.018(2) 5_676
O3 Ce1 2.6166(15) 5_676
