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_7018736
_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 H167 Gd5 N8 O101 S16, 4(C25 H22 O P), 11(H2 O)'
;
_chemical_formula_sum            'C236 H277 Gd5 N8 O116 P4 S16'
_chemical_formula_weight         6504.75
_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             2011-05-18T09:44:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.672(2)
_cell_angle_beta                 88.7520(10)
_cell_angle_gamma                89.7450(10)
_cell_formula_units_Z            1
_cell_length_a                   13.5398(2)
_cell_length_b                   20.0742(4)
_cell_length_c                   25.4500(5)
_cell_measurement_reflns_used    40147
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.6384
_cell_measurement_theta_min      3.5158
_cell_volume                     6700.6(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0013319914
_diffrn_orient_matrix_UB_12      -0.0033546984
_diffrn_orient_matrix_UB_13      0.0283894472
_diffrn_orient_matrix_UB_21      -0.0161811947
_diffrn_orient_matrix_UB_22      -0.0345245137
_diffrn_orient_matrix_UB_23      0.0042631584
_diffrn_orient_matrix_UB_31      0.0498458213
_diffrn_orient_matrix_UB_32      -0.0112730073
_diffrn_orient_matrix_UB_33      0.0015304559
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            93408
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.47
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.602
_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    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3313
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.22
_refine_diff_density_max         8.538
_refine_diff_density_min         -6.298
_refine_diff_density_rms         0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1801
_refine_ls_number_reflns         38979
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.1
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0937
_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^)+(0.1563P)^2^+31.8882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2674
_refine_ls_wR_factor_ref         0.2841
_reflns_number_gt                28362
_reflns_number_total             38979
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt12410f.txt
_cod_data_source_block           100907i
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7018736