Functional heterocyclic molecular inclusion in p-sulfonatocalix[5]arene and lanthanide(iii) complexes
Ling, Irene; Sobolev, Alexandre N.; Raston, Colin L.; RSC Adv. 6 (2016) 102695–; doi:10.1039/C6RA23283C

data_7226964
_publ_section_title
;
 Functional heterocyclic molecular inclusion in p-sulfonatocalix[5]arene
 and lanthanide(iii) complexes
;
_journal_issue                   104
_journal_name_full               'RSC Adv.'
_journal_page_first              102695
_journal_paper_doi               10.1039/C6RA23283C
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         '4(C35 H25 O20 S5), Cl, Yb7, 64(H2 O)'
_chemical_formula_sum            'C140 H228 Cl O144 S20 Yb7'
_chemical_formula_weight         6103.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-19 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                78.723(3)
_cell_angle_beta                 71.130(4)
_cell_angle_gamma                73.949(3)
_cell_formula_units_Z            1
_cell_length_a                   15.3316(6)
_cell_length_b                   19.0247(5)
_cell_length_c                   21.5272(9)
_cell_measurement_reflns_used    8876
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.04
_cell_measurement_theta_min      3.07
_cell_volume                     5670.9(4)
_computing_cell_refinement
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39802
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.155
_diffrn_reflns_theta_max         67.154
_diffrn_reflns_theta_min         3.075
_exptl_absorpt_coefficient_mu    7.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_description       plate
_exptl_crystal_F_000             3047
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.262
_refine_diff_density_min         -2.946
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1300
_refine_ls_number_reflns         19091
_refine_ls_number_restraints     467
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.2174
_refine_ls_R_factor_gt           0.1521
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+220.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3364
_refine_ls_wR_factor_ref         0.3680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10156
_reflns_number_total             19091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra23283c2.cif
_cod_data_source_block           complex1
_cod_database_code               7226964
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.330
_shelx_estimated_absorpt_t_max   0.858
_shelx_res_checksum              28474