Structural diversity and luminescent properties of lanthanide 2,2- and 2,3-dimethylsuccinate frameworks
Saines, Paul J.; Steinmann, Mark; Tan, Jin-Chong; Yeung, Hamish H.-M.; Cheetham, Anthony K.; CrystEngComm 15 (2013) 100–; doi:10.1039/c2ce26279g

data_7208957
_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/[\s^2^(Fo^2^)+(0.0176P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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