Synthesis, structures and cytotoxicity studies of p-sulfonatocalix[4]arene lanthanide complexes
Miller-Shakesby, David M.; Burke, Benjamin P.; Nigam, Shubhanchi; Stasiuk, Graeme J.; Prior, Timothy J.; Archibald, Stephen J.; Redshaw, Carl; CrystEngComm 18 (2016) 4977–; doi:10.1039/C6CE00209A

data_7224630
_publ_section_title
;
 Synthesis, structures and cytotoxicity studies of
 p-sulfonatocalix[4]arene lanthanide complexes
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4977
_journal_paper_doi               10.1039/C6CE00209A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
;
C56 H32 O50 S8 Tb3, C112 H64 O94 S16 Tb5, 51(O)
;
_chemical_formula_sum            'C168 H96 O195 S24 Tb8'
_chemical_formula_weight         7275.24
_chemical_name_systematic
;
 ?
;
_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-2013
_audit_update_record
;
2016-01-25 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                73.798(12)
_cell_angle_beta                 80.363(16)
_cell_angle_gamma                85.658(15)
_cell_formula_units_Z            2
_cell_length_a                   16.504(4)
_cell_length_b                   23.227(3)
_cell_length_c                   38.406(7)
_cell_measurement_reflns_used    39114
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.25
_cell_volume                     13932(5)
_computing_cell_refinement       'Stoe X-AREA'
_computing_data_collection       'Stoe X-AREA'
_computing_data_reduction        'Stoe X-AREA'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXs-86
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            156086
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.316
_diffrn_reflns_theta_min         1.117
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.301
_exptl_absorpt_correction_T_max  0.7681
_exptl_absorpt_correction_T_min  0.4826
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
A face-index absroption correction was applied 
within the Stoe X-AREA suite that is suitable
for twinned crystals. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       block
_exptl_crystal_F_000             7136
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.100
_refine_diff_density_max         8.675
_refine_diff_density_min         -3.446
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3557
_refine_ls_number_reflns         156086
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1582P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                69332
_reflns_number_total             156086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00209a2.cif
_cod_data_source_block           dm82
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224629--7224631.cif.
;
_cod_database_code               7224630
_shelx_estimated_absorpt_t_min   0.517
_shelx_estimated_absorpt_t_max   0.803
_shelxl_version_number           2013-4
_shelx_res_checksum              87252