#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:16:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180420 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208957.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_7208957
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         'C18 H26 Lu2 O13'
_chemical_formula_sum            'C18 H26 Lu2 O13'
_chemical_formula_weight         800.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-17T11:15:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.496(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1375(4)
_cell_length_b                   18.0442(5)
_cell_length_c                   12.7462(4)
_cell_measurement_reflns_used    3681
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.0298
_cell_measurement_theta_min      2.9967
_cell_measurement_wavelength     0.71073
_cell_volume                     2366.65(15)
_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_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.9964
_diffrn_measured_fraction_theta_max 0.855
_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  0.0355
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10826
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         29.09
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    8.347
_exptl_absorpt_correction_T_max  0.355
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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    2.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.5546
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.1517
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5425
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0176P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                4607
_reflns_number_total             5425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26279g.txt
_cod_data_source_block           Compound10
_cod_original_cell_volume        2366.65(13)
_cod_database_code               7208957
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Lu1 Lu 0.43282(2) 0.158832(10) 0.757267(17) 0.00983(6) Uani 1 1 d .
Lu2 Lu 0.46435(2) 0.335331(10) 0.604832(17) 0.00962(6) Uani 1 1 d .
O2 O 0.2846(4) 0.11533(17) 0.5774(3) 0.0151(8) Uani 1 1 d .
O12 O 0.5937(3) 0.24307(17) 0.5939(3) 0.0148(8) Uani 1 1 d .
C1 C 0.2676(5) 0.1786(3) 0.5350(4) 0.0135(11) Uani 1 1 d .
O1 O 0.3391(3) 0.23224(17) 0.5903(3) 0.0141(8) Uani 1 1 d .
O21 O 0.2764(4) 0.38770(17) 0.6160(3) 0.0172(8) Uani 1 1 d .
O22 O 0.4021(4) 0.45967(17) 0.5628(3) 0.0137(7) Uani 1 1 d .
C21 C 0.3022(5) 0.4507(2) 0.5862(4) 0.0125(10) Uani 1 1 d .
C11 C 0.6107(5) 0.1742(3) 0.6087(4) 0.0132(11) Uani 1 1 d .
C2 C 0.1593(5) 0.1926(3) 0.4203(4) 0.0156(11) Uani 1 1 d .
C14 C 0.8360(6) 0.1400(3) 0.6490(5) 0.0251(13) Uani 1 1 d .
H14A H 0.8616 0.1910 0.6636 0.038 Uiso 1 1 calc R
H14B H 0.8956 0.1145 0.6235 0.038 Uiso 1 1 calc R
H14C H 0.8369 0.1173 0.7174 0.038 Uiso 1 1 calc R
C22 C 0.2141(5) 0.5156(2) 0.5796(4) 0.0136(10) Uani 1 1 d .
H22A H 0.2491 0.5431 0.6502 0.016 Uiso 1 1 calc R
H22B H 0.1293 0.4970 0.5716 0.016 Uiso 1 1 calc R
C25 C 0.1056(5) 0.6325(3) 0.4823(5) 0.0177(11) Uani 1 1 d .
H25A H 0.1410 0.6573 0.5544 0.026 Uiso 1 1 calc R
H25B H 0.0217 0.6126 0.4714 0.026 Uiso 1 1 calc R
H25C H 0.0972 0.6672 0.4228 0.026 Uiso 1 1 calc R
C23 C 0.1974(5) 0.5689(2) 0.4798(4) 0.0129(11) Uani 1 1 d .
C13 C 0.6586(6) 0.0548(2) 0.5272(4) 0.0230(13) Uani 1 1 d .
H13A H 0.6625 0.0291 0.5944 0.035 Uiso 1 1 calc R
H13B H 0.7172 0.0318 0.4980 0.035 Uiso 1 1 calc R
H13C H 0.5717 0.0526 0.4710 0.035 Uiso 1 1 calc R
C12 C 0.6977(5) 0.1356(3) 0.5563(4) 0.0130(10) Uani 1 1 d .
C24 C 0.1410(5) 0.5279(3) 0.3665(4) 0.0185(12) Uani 1 1 d .
H24A H 0.1283 0.5622 0.3055 0.028 Uiso 1 1 calc R
H24B H 0.0591 0.5062 0.3581 0.028 Uiso 1 1 calc R
H24C H 0.2000 0.4896 0.3646 0.028 Uiso 1 1 calc R
C4 C 0.0312(6) 0.1691(3) 0.4309(5) 0.0242(13) Uani 1 1 d .
H4A H 0.0367 0.1180 0.4532 0.036 Uiso 1 1 calc R
H4B H -0.0396 0.1754 0.3589 0.036 Uiso 1 1 calc R
H4C H 0.0167 0.1992 0.4870 0.036 Uiso 1 1 calc R
C3 C 0.1856(6) 0.1451(3) 0.3309(4) 0.0237(13) Uani 1 1 d .
H3A H 0.2733 0.1530 0.3370 0.036 Uiso 1 1 calc R
H3B H 0.1264 0.1591 0.2563 0.036 Uiso 1 1 calc R
H3C H 0.1734 0.0937 0.3435 0.036 Uiso 1 1 calc R
O11 O 0.5668(4) 0.13495(18) 0.6679(3) 0.0164(8) Uani 1 1 d .
C26 C 0.3270(5) 0.6045(2) 0.4976(4) 0.0115(10) Uani 1 1 d .
O23 O 0.3895(4) 0.63214(17) 0.5959(3) 0.0153(8) Uani 1 1 d .
O24 O 0.3660(3) 0.60833(17) 0.4180(3) 0.0157(8) Uani 1 1 d .
C16 C 0.5921(6) 0.1701(2) 0.3398(4) 0.0142(11) Uani 1 1 d .
C15 C 0.7007(5) 0.1807(3) 0.4541(4) 0.0141(11) Uani 1 1 d .
H15A H 0.7032 0.2328 0.4735 0.017 Uiso 1 1 calc R
H15B H 0.7817 0.1694 0.4457 0.017 Uiso 1 1 calc R
O13 O 0.5850(4) 0.11160(17) 0.2836(3) 0.0171(8) Uani 1 1 d .
O14 O 0.5115(3) 0.22273(17) 0.2917(3) 0.0125(7) Uani 1 1 d .
O3 O 0.3625(4) 0.32335(17) 0.4151(3) 0.0134(7) Uani 1 1 d .
C6 C 0.2485(5) 0.3035(2) 0.3459(4) 0.0128(10) Uani 1 1 d .
C5 C 0.1474(5) 0.2761(3) 0.3884(4) 0.0157(11) Uani 1 1 d .
H7A H 0.0619 0.2849 0.3302 0.019 Uiso 1 1 calc R
H7B H 0.1539 0.3048 0.4547 0.019 Uiso 1 1 calc R
O4 O 0.2233(4) 0.3061(2) 0.2420(3) 0.0186(8) Uani 1 1 d .
O1W O 0.3976(4) 0.03869(17) 0.7855(3) 0.0165(8) Uani 1 1 d D
H1WA H 0.370(5) 0.0062(19) 0.734(3) 0.025 Uiso 1 1 d D
H1WB H 0.444(5) 0.017(2) 0.847(2) 0.025 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'
Lu Lu -0.472 5.8584 '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
O23 Lu1 O11 80.36(13) 2_646 .
O23 Lu1 O1W 78.93(13) 2_646 .
O11 Lu1 O1W 94.97(13) . .
O23 Lu1 O14 83.53(12) 2_646 4_566
O11 Lu1 O14 89.81(12) . 4_566
O1W Lu1 O14 160.75(12) . 4_566
O23 Lu1 O4 132.20(12) 2_646 4_566
O11 Lu1 O4 147.44(12) . 4_566
O1W Lu1 O4 92.51(13) . 4_566
O14 Lu1 O4 93.43(13) 4_566 4_566
O23 Lu1 O1 145.88(12) 2_646 .
O11 Lu1 O1 78.58(12) . .
O1W Lu1 O1 129.31(12) . .
O14 Lu1 O1 69.91(11) 4_566 .
O4 Lu1 O1 72.24(12) 4_566 .
O23 Lu1 O2 144.41(12) 2_646 .
O11 Lu1 O2 78.40(13) . .
O1W Lu1 O2 74.87(12) . .
O14 Lu1 O2 124.38(11) 4_566 .
O4 Lu1 O2 73.10(12) 4_566 .
O1 Lu1 O2 54.50(10) . .
O23 Lu1 O3 78.19(12) 2_646 4_566
O11 Lu1 O3 158.50(12) . 4_566
O1W Lu1 O3 82.23(12) . 4_566
O14 Lu1 O3 86.51(11) 4_566 4_566
O4 Lu1 O3 54.02(12) 4_566 4_566
O1 Lu1 O3 119.58(11) . 4_566
O2 Lu1 O3 120.80(12) . 4_566
O23 Lu1 C1 159.62(14) 2_646 .
O11 Lu1 C1 79.30(14) . .
O1W Lu1 C1 101.59(14) . .
O14 Lu1 C1 97.62(13) 4_566 .
O4 Lu1 C1 68.16(13) 4_566 .
O1 Lu1 C1 27.73(12) . .
O2 Lu1 C1 26.95(12) . .
O3 Lu1 C1 122.18(13) 4_566 .
O23 Lu1 C6 105.79(14) 2_646 4_566
O11 Lu1 C6 173.54(13) . 4_566
O1W Lu1 C6 88.24(14) . 4_566
O14 Lu1 C6 88.97(13) 4_566 4_566
O4 Lu1 C6 26.45(12) 4_566 4_566
O1 Lu1 C6 95.05(13) . 4_566
O2 Lu1 C6 97.10(14) . 4_566
O3 Lu1 C6 27.62(13) 4_566 4_566
C1 Lu1 C6 94.58(15) . 4_566
O12 Lu2 O3 86.21(12) . .
O12 Lu2 O24 74.77(12) . 3_666
O3 Lu2 O24 90.42(13) . 3_666
O12 Lu2 O1 77.14(12) . .
O3 Lu2 O1 78.14(12) . .
O24 Lu2 O1 150.27(12) 3_666 .
O12 Lu2 O22 146.76(12) . .
O3 Lu2 O22 82.15(11) . .
O24 Lu2 O22 74.30(12) 3_666 .
O1 Lu2 O22 129.79(12) . .
O12 Lu2 O21 155.68(12) . .
O3 Lu2 O21 90.52(13) . .
O24 Lu2 O21 129.41(11) 3_666 .
O1 Lu2 O21 78.60(12) . .
O22 Lu2 O21 55.78(12) . .
O12 Lu2 O13 102.66(13) . 4_566
O3 Lu2 O13 160.28(12) . 4_566
O24 Lu2 O13 75.32(12) 3_666 4_566
O1 Lu2 O13 120.79(11) . 4_566
O22 Lu2 O13 80.91(12) . 4_566
O21 Lu2 O13 88.27(13) . 4_566
O12 Lu2 O14 80.80(12) . 4_566
O3 Lu2 O14 145.95(11) . 4_566
O24 Lu2 O14 115.83(12) 3_666 4_566
O1 Lu2 O14 68.35(11) . 4_566
O22 Lu2 O14 124.11(11) . 4_566
O21 Lu2 O14 88.71(11) . 4_566
O13 Lu2 O14 53.72(11) 4_566 4_566
O12 Lu2 C21 171.69(13) . .
O3 Lu2 C21 86.24(13) . .
O24 Lu2 C21 101.84(13) 3_666 .
O1 Lu2 C21 104.63(14) . .
O22 Lu2 C21 27.90(13) . .
O21 Lu2 C21 27.89(13) . .
O13 Lu2 C21 83.52(13) 4_566 .
O14 Lu2 C21 107.45(13) 4_566 .
O12 Lu2 C16 87.97(13) . 4_566
O3 Lu2 C16 172.46(12) . 4_566
O24 Lu2 C16 92.66(14) 3_666 4_566
O1 Lu2 C16 95.90(13) . 4_566
O22 Lu2 C16 105.31(12) . 4_566
O21 Lu2 C16 92.82(14) . 4_566
O13 Lu2 C16 26.83(12) 4_566 4_566
O14 Lu2 C16 27.59(12) 4_566 4_566
C21 Lu2 C16 99.84(14) . 4_566
C1 O2 Lu1 92.8(3) . .
C11 O12 Lu2 141.9(3) . .
O2 C1 O1 119.6(5) . .
O2 C1 C2 120.1(4) . .
O1 C1 C2 120.2(4) . .
O2 C1 Lu1 60.2(3) . .
O1 C1 Lu1 60.0(2) . .
C2 C1 Lu1 170.4(3) . .
C1 O1 Lu2 152.9(3) . .
C1 O1 Lu1 92.3(3) . .
Lu2 O1 Lu1 109.55(14) . .
C21 O21 Lu2 91.9(3) . .
C21 O22 Lu2 91.9(3) . .
O21 C21 O22 120.4(4) . .
O21 C21 C22 119.7(5) . .
O22 C21 C22 119.9(4) . .
O21 C21 Lu2 60.2(3) . .
O22 C21 Lu2 60.2(2) . .
C22 C21 Lu2 178.2(3) . .
O12 C11 O11 124.9(5) . .
O12 C11 C12 117.8(4) . .
O11 C11 C12 117.2(4) . .
C1 C2 C3 108.3(4) . .
C1 C2 C4 106.9(4) . .
C3 C2 C4 110.8(5) . .
C1 C2 C5 111.7(4) . .
C3 C2 C5 111.5(4) . .
C4 C2 C5 107.5(4) . .
C21 C22 C23 113.4(4) . .
C26 C23 C24 111.8(4) . .
C26 C23 C25 106.3(4) . .
C24 C23 C25 110.1(4) . .
C26 C23 C22 109.4(4) . .
C24 C23 C22 110.7(4) . .
C25 C23 C22 108.4(4) . .
C13 C12 C11 111.7(4) . .
C13 C12 C14 110.1(4) . .
C11 C12 C14 104.7(4) . .
C13 C12 C15 113.2(4) . .
C11 C12 C15 110.3(4) . .
C14 C12 C15 106.3(4) . .
C11 O11 Lu1 133.0(3) . .
O24 C26 O23 123.1(5) . .
O24 C26 C23 120.6(4) . .
O23 C26 C23 116.3(4) . .
C26 O23 Lu1 153.7(3) . 2_656
C26 O24 Lu2 134.2(3) . 3_666
O13 C16 O14 117.7(5) . .
O13 C16 C15 120.5(4) . .
O14 C16 C15 121.5(4) . .
O13 C16 Lu2 57.6(2) . 4_565
O14 C16 Lu2 62.5(2) . 4_565
C15 C16 Lu2 159.2(3) . 4_565
C16 C15 C12 118.6(4) . .
C16 O13 Lu2 95.6(3) . 4_565
C16 O14 Lu1 157.7(3) . 4_565
C16 O14 Lu2 89.9(3) . 4_565
Lu1 O14 Lu2 106.68(12) 4_565 4_565
C6 O3 Lu2 136.1(3) . .
C6 O3 Lu1 90.9(3) . 4_565
Lu2 O3 Lu1 133.02(16) . 4_565
O4 C6 O3 118.7(5) . .
O4 C6 C5 120.0(5) . .
O3 C6 C5 121.4(4) . .
O4 C6 Lu1 57.3(3) . 4_565
O3 C6 Lu1 61.5(3) . 4_565
C5 C6 Lu1 174.6(3) . 4_565
C6 C5 C2 114.3(4) . .
C6 O4 Lu1 96.3(3) . 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O23 2.194(3) 2_646
Lu1 O11 2.238(3) .
Lu1 O1W 2.256(3) .
Lu1 O14 2.288(3) 4_566
Lu1 O4 2.353(4) 4_566
Lu1 O1 2.382(3) .
Lu1 O2 2.388(3) .
Lu1 O3 2.444(3) 4_566
Lu1 C1 2.748(5) .
Lu1 C6 2.780(5) 4_566
Lu2 O12 2.240(3) .
Lu2 O3 2.254(3) .
Lu2 O24 2.260(3) 3_666
Lu2 O1 2.290(3) .
Lu2 O22 2.349(3) .
Lu2 O21 2.351(4) .
Lu2 O13 2.361(3) 4_566
Lu2 O14 2.468(3) 4_566
Lu2 C21 2.706(5) .
Lu2 C16 2.783(5) 4_566
O2 C1 1.247(6) .
O12 C11 1.260(5) .
C1 O1 1.280(6) .
C1 C2 1.519(7) .
O21 C21 1.267(5) .
O22 C21 1.267(6) .
C21 C22 1.509(6) .
C11 O11 1.263(6) .
C11 C12 1.538(7) .
C2 C3 1.542(7) .
C2 C4 1.543(8) .
C2 C5 1.552(6) .
C14 C12 1.544(7) .
C22 C23 1.549(6) .
C25 C23 1.547(6) .
C23 C26 1.515(7) .
C23 C24 1.527(6) .
C13 C12 1.526(6) .
C12 C15 1.547(6) .
C26 O24 1.250(6) .
C26 O23 1.279(5) .
O23 Lu1 2.194(3) 2_656
O24 Lu2 2.260(3) 3_666
C16 O13 1.262(5) .
C16 O14 1.289(6) .
C16 C15 1.508(7) .
C16 Lu2 2.783(5) 4_565
O13 Lu2 2.361(3) 4_565
O14 Lu1 2.288(3) 4_565
O14 Lu2 2.468(3) 4_565
O3 C6 1.289(6) .
O3 Lu1 2.444(3) 4_565
C6 O4 1.246(6) .
C6 C5 1.508(7) .
C6 Lu1 2.780(5) 4_565
O4 Lu1 2.353(4) 4_565
