#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:16:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180420 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208960.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_7208960
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         'C9 H14 La1 O7'
_chemical_formula_sum            'C9 H14 La O7'
_chemical_formula_weight         373.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-01-18T13:49:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.878(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.7053(11)
_cell_length_b                   12.3557(5)
_cell_length_c                   8.3931(3)
_cell_measurement_reflns_used    1930
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.1701
_cell_measurement_theta_min      3.1147
_cell_measurement_wavelength     0.71073
_cell_volume                     2349.21(17)
_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, 1997)'
_computing_structure_solution    'DIRDIF-2008 (Beurskens, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5287
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    3.653
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.659
_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    2.11
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.5448
_exptl_crystal_size_mid          0.0322
_exptl_crystal_size_min          0.0322
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2699
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0245P)²+5.0875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                2251
_reflns_number_total             2699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26279g.txt
_cod_data_source_block           Compound13
_cod_database_code               7208960
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
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.190037(9) 0.04108(2) 0.03460(2) 0.01230(8) Uani 1 1 d . . .
O2 O 0.29992(12) 0.0884(2) -0.0065(3) 0.0153(6) Uani 1 1 d . . .
O11 O 0.08380(13) 0.0841(3) -0.0386(3) 0.0291(8) Uani 1 1 d . . .
C4 C 0.33836(17) 0.1671(3) -0.3974(4) 0.0148(8) Uani 1 1 d . . .
H4 H 0.3065 0.1294 -0.4594 0.018 Uiso 1 1 calc R . .
C1 C 0.29899(17) 0.0744(3) -0.1557(4) 0.0134(8) Uani 1 1 d . . .
C5 C 0.39079(18) 0.1733(4) -0.5042(5) 0.0201(9) Uani 1 1 d . . .
H5A H 0.4045 0.1015 -0.5251 0.030 Uiso 1 1 calc R . .
H5B H 0.4222 0.2142 -0.4509 0.030 Uiso 1 1 calc R . .
H5C H 0.3784 0.2079 -0.6032 0.030 Uiso 1 1 calc R . .
C2 C 0.35342(17) 0.0980(3) -0.2467(4) 0.0134(8) Uani 1 1 d . . .
H2 H 0.3660 0.0276 -0.2864 0.016 Uiso 1 1 calc R . .
C12 C 0.0256(3) 0.0974(7) -0.2782(9) 0.0137(17) Uani 0.50 1 d P . .
H12 H 0.0312 0.0869 -0.3920 0.016 Uiso 0.50 1 calc PR . .
C14 C 0.0204(3) 0.0183(7) -0.2752(9) 0.0111(16) Uani 0.50 1 d P . .
H14 H 0.0254 0.0297 -0.3891 0.013 Uiso 0.50 1 calc PR . .
C3 C 0.40611(17) 0.1399(4) -0.1395(4) 0.0200(9) Uani 1 1 d . . .
H3A H 0.4411 0.1378 -0.1974 0.030 Uiso 1 1 calc R . .
H3B H 0.4115 0.0951 -0.0462 0.030 Uiso 1 1 calc R . .
H3C H 0.3986 0.2131 -0.1080 0.030 Uiso 1 1 calc R . .
C15 C 0.0000 -0.1011(5) -0.2500 0.0205(13) Uani 1 2 d S . .
H15A H -0.0029 -0.1144 -0.1381 0.031 Uiso 0.50 1 calc PR A -1
H15B H 0.0282 -0.1500 -0.2908 0.031 Uiso 0.50 1 calc PR A -1
H15C H -0.0379 -0.1123 -0.3056 0.031 Uiso 0.50 1 calc PR A -1
C13 C 0.0000 0.2151(6) -0.2500 0.0355(18) Uani 1 2 d S . .
H13A H 0.0306 0.2678 -0.2596 0.053 Uiso 0.50 1 calc PR B -1
H13B H -0.0143 0.2191 -0.1451 0.053 Uiso 0.50 1 calc PR B -1
H13C H -0.0318 0.2294 -0.3283 0.053 Uiso 0.50 1 calc PR B -1
O1 O 0.25275(12) 0.0370(2) -0.2306(3) 0.0146(6) Uani 1 1 d . . .
C6 C 0.31538(17) 0.2809(4) -0.3638(4) 0.0157(9) Uani 1 1 d . . .
O3 O 0.31001(13) 0.3464(3) -0.4806(3) 0.0208(7) Uani 1 1 d . . .
O4 O 0.30133(12) 0.3023(2) -0.2241(3) 0.0173(6) Uani 1 1 d . . .
O12 O 0.12730(12) 0.0147(3) -0.2418(3) 0.0223(7) Uani 1 1 d . . .
C11A C 0.0801(11) 0.0357(11) -0.182(3) 0.013(3) Uani 0.50 1 d P . .
C11 C 0.0835(11) 0.0731(11) -0.179(4) 0.013(3) Uani 0.50 1 d P . .
O1W O 0.18349(14) 0.2159(3) -0.1302(3) 0.0209(7) Uani 1 1 d D . .
H1WA H 0.2063(17) 0.227(3) -0.205(4) 0.031 Uiso 1 1 d D . .
H1WB H 0.182(2) 0.276(2) -0.077(5) 0.031 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'
La La -0.2871 2.4523 '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
O3 La1 O4 151.17(9) 4_544 7
O3 La1 O11 100.06(11) 4_544 .
O4 La1 O11 91.40(10) 7 .
O3 La1 O12 82.89(10) 4_544 6_556
O4 La1 O12 76.29(10) 7 6_556
O11 La1 O12 70.02(9) . 6_556
O3 La1 O1 76.32(9) 4_544 6_556
O4 La1 O1 77.61(9) 7 6_556
O11 La1 O1 138.59(9) . 6_556
O12 La1 O1 68.60(9) 6_556 6_556
O3 La1 O1W 136.79(9) 4_544 .
O4 La1 O1W 71.99(9) 7 .
O11 La1 O1W 70.69(11) . .
O12 La1 O1W 127.97(10) 6_556 .
O1 La1 O1W 138.34(9) 6_556 .
O3 La1 O2 100.62(9) 4_544 .
O4 La1 O2 82.90(9) 7 .
O11 La1 O2 146.48(10) . .
O12 La1 O2 138.74(8) 6_556 .
O1 La1 O2 72.37(8) 6_556 .
O1W La1 O2 76.16(9) . .
O3 La1 O12 74.01(10) 4_544 .
O4 La1 O12 131.54(10) 7 .
O11 La1 O12 50.36(9) . .
O12 La1 O12 108.59(9) 6_556 .
O1 La1 O12 150.31(10) 6_556 .
O1W La1 O12 67.94(10) . .
O2 La1 O12 111.89(8) . .
O3 La1 O1 79.89(9) 4_544 .
O4 La1 O1 120.71(9) 7 .
O11 La1 O1 110.58(8) . .
O12 La1 O1 162.60(10) 6_556 .
O1 La1 O1 109.29(9) 6_556 .
O1W La1 O1 65.72(9) . .
O2 La1 O1 48.55(8) . .
O12 La1 O1 64.11(8) . .
O3 La1 C11 91.7(3) 4_544 .
O4 La1 C11 108.0(4) 7 .
O11 La1 C11 23.5(5) . .
O12 La1 C11 90.5(5) 6_556 .
O1 La1 C11 156.8(4) 6_556 .
O1W La1 C11 62.7(3) . .
O2 La1 C11 130.1(5) . .
O12 La1 C11 27.6(5) . .
O1 La1 C11 87.6(5) . .
O3 La1 C11A 82.9(3) 4_544 .
O4 La1 C11A 115.5(4) 7 .
O11 La1 C11A 26.5(5) . .
O12 La1 C11A 87.5(5) 6_556 .
O1 La1 C11A 149.8(4) 6_556 .
O1W La1 C11A 71.0(3) . .
O2 La1 C11A 133.8(5) . .
O12 La1 C11A 24.5(5) . .
O1 La1 C11A 87.9(5) . .
C11 La1 C11A 9.0(4) . .
O3 La1 C1 91.47(10) 4_544 .
O4 La1 C1 101.32(10) 7 .
O11 La1 C1 129.94(10) . .
O12 La1 C1 160.03(10) 6_556 .
O1 La1 C1 91.46(9) 6_556 .
O1W La1 C1 67.96(10) . .
O2 La1 C1 24.07(9) . .
O12 La1 C1 88.01(9) . .
O1 La1 C1 24.54(9) . .
C11 La1 C1 108.9(5) . .
C11A La1 C1 110.9(5) . .
C1 O2 La1 98.5(2) . .
C11 O11 C11A 20.2(11) . .
C11 O11 La1 99.2(12) . .
C11A O11 La1 97.3(11) . .
C6 C4 C5 110.4(3) . .
C6 C4 C2 114.6(3) . .
C5 C4 C2 111.5(3) . .
O2 C1 O1 119.8(3) . .
O2 C1 C2 120.7(3) . .
O1 C1 C2 119.5(3) . .
O2 C1 La1 57.39(19) . .
O1 C1 La1 62.65(19) . .
C2 C1 La1 176.5(3) . .
C1 C2 C3 113.4(3) . .
C1 C2 C4 111.9(3) . .
C3 C2 C4 114.4(3) . .
C14 C12 C11 107.1(9) 2_554 .
C14 C12 C13 106.2(5) 2_554 .
C11 C12 C13 114.0(8) . .
C12 C14 C11A 111.1(10) 2_554 .
C12 C14 C15 110.5(5) 2_554 .
C11A C14 C15 108.9(8) . .
C1 O1 La1 157.0(2) . 6
C1 O1 La1 92.8(2) . .
La1 O1 La1 110.13(9) 6 .
O4 C6 O3 124.5(4) . .
O4 C6 C4 118.2(4) . .
O3 C6 C4 117.3(3) . .
C6 O3 La1 140.1(3) . 4_554
C6 O4 La1 137.5(3) . 7
C11A O12 C11 20.0(9) . .
C11A O12 La1 154.5(13) . 6
C11 O12 La1 153.3(12) . 6
C11A O12 La1 92.8(13) . .
C11 O12 La1 87.7(12) . .
La1 O12 La1 112.69(10) 6 .
O12 C11A O11 116.9(19) . .
O12 C11A C14 122(2) . .
O11 C11A C14 121.3(18) . .
O12 C11A La1 62.7(11) . .
O11 C11A La1 56.3(9) . .
C14 C11A La1 170.6(12) . .
O11 C11 O12 119(2) . .
O11 C11 C12 117.6(19) . .
O12 C11 C12 121(2) . .
O11 C11 La1 57.3(11) . .
O12 C11 La1 64.7(10) . .
C12 C11 La1 174.3(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O3 2.448(3) 4_544
La1 O4 2.504(3) 7
La1 O11 2.506(3) .
La1 O12 2.528(3) 6_556
La1 O1 2.542(3) 6_556
La1 O1W 2.564(3) .
La1 O2 2.608(3) .
La1 O12 2.659(3) .
La1 O1 2.723(3) .
La1 C11 2.94(3) .
La1 C11A 2.99(3) .
La1 C1 3.062(4) .
O2 C1 1.263(4) .
O11 C11 1.19(3) .
O11 C11A 1.34(3) .
C4 C6 1.533(6) .
C4 C5 1.540(5) .
C4 C2 1.545(5) .
C1 O1 1.273(5) .
C1 C2 1.524(5) .
C2 C3 1.537(5) .
C12 C14 1.521(10) 2_554
C12 C11 1.54(3) .
C12 C13 1.590(11) .
C14 C12 1.521(10) 2_554
C14 C11A 1.53(3) .
C14 C15 1.565(10) .
O1 La1 2.542(3) 6
C6 O4 1.264(4) .
C6 O3 1.271(5) .
O3 La1 2.448(3) 4_554
O4 La1 2.504(3) 7
O12 C11A 1.24(3) .
O12 C11 1.36(2) .
O12 La1 2.528(3) 6
