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_7018737
_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
;
C136 H170 Y5 N8 O100 S16, 4(C25 H22 O P), 13(H2 O)'
;
_chemical_formula_sum            'C236 H284 N8 O117 P4 S16 Y5'
_chemical_formula_weight         6186.1
_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             2011-08-09T13:41:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.509(3)
_cell_angle_beta                 88.865(2)
_cell_angle_gamma                89.772(2)
_cell_formula_units_Z            1
_cell_length_a                   13.5119(3)
_cell_length_b                   20.0962(7)
_cell_length_c                   25.4359(6)
_cell_measurement_reflns_used    11487
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8034
_cell_measurement_theta_min      2.778
_cell_volume                     6685.8(3)
_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 16.0009
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0054293
_diffrn_orient_matrix_UB_12      -0.0007095
_diffrn_orient_matrix_UB_13      0.0278079
_diffrn_orient_matrix_UB_21      0.0112261
_diffrn_orient_matrix_UB_22      0.0356248
_diffrn_orient_matrix_UB_23      -0.0072528
_diffrn_orient_matrix_UB_31      -0.0510059
_diffrn_orient_matrix_UB_32      0.0077167
_diffrn_orient_matrix_UB_33      0.0019433
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.084
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43546
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.712
_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            colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3203
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.089
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1795
_refine_ls_number_reflns         23494
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.1342
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1338P)^2^+51.3580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3036
_refine_ls_wR_factor_ref         0.3229
_reflns_number_gt                18061
_reflns_number_total             23494
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt12410f.txt
_cod_data_source_block           110713b
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7018737