Inclusion controlled lanthanide-imidazolium functionalised carboxylate complexation.
Ling, Irene; Alias, Yatimah; Skelton, Brian W.; Raston, Colin L.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4884–4889; doi:10.1039/c2dt12410f

data_7018735
_publ_section_title
;
 Inclusion controlled lanthanide-imidazolium functionalised carboxylate
 complexation.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4884
_journal_page_last               4889
_journal_paper_doi               10.1039/c2dt12410f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
;
2(C28 H20 O16 S4), C12 H40 N4 O16 Y2, 2(C25 H22 O P), 14(H2 O)
;
_chemical_formula_sum            'C118 H152 N4 O64 P2 S8 Y2'
_chemical_formula_weight         3146.68
_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_date             2011-08-04T16:34:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.648(2)
_cell_angle_beta                 95.949(3)
_cell_angle_gamma                91.422(3)
_cell_formula_units_Z            1
_cell_length_a                   13.2709(5)
_cell_length_b                   14.4188(4)
_cell_length_c                   19.2095(6)
_cell_measurement_reflns_used    18378
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.1267
_cell_measurement_theta_min      3.567
_cell_volume                     3611.3(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0193073329
_diffrn_orient_matrix_UB_12      0.0424831565
_diffrn_orient_matrix_UB_13      0.0212971642
_diffrn_orient_matrix_UB_21      0.0500825548
_diffrn_orient_matrix_UB_22      -0.012533994
_diffrn_orient_matrix_UB_23      -0.0060539011
_diffrn_orient_matrix_UB_31      -0.0037009732
_diffrn_orient_matrix_UB_32      0.0227424685
_diffrn_orient_matrix_UB_33      -0.0303969783
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.053
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51016
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_crystal_colour            light_brown
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.72
_exptl_crystal_size_min          0.61
_refine_diff_density_max         2.212
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         16534
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2929
_refine_ls_wR_factor_ref         0.3171
_reflns_number_gt                9670
_reflns_number_total             16534
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt12410f.txt
_cod_data_source_block           110713a
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               7018735