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_7224631
_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
;
C28 H20 O16 S4, C Cl2, O, 6(H2 O)
;
_chemical_formula_sum            'C29 H32 Cl2 O23 S4'
_chemical_formula_weight         947.68
_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   mixed
_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                68.694(5)
_cell_angle_beta                 77.073(6)
_cell_angle_gamma                89.160(6)
_cell_formula_units_Z            2
_cell_length_a                   11.9482(10)
_cell_length_b                   12.3059(8)
_cell_length_c                   15.2457(12)
_cell_measurement_reflns_used    5481
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      1.45
_cell_volume                     2030.0(3)
_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 0.862
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1811
_diffrn_reflns_Laue_measured_fraction_full 0.862
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11167
_diffrn_reflns_point_group_measured_fraction_full 0.862
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.433
_diffrn_reflns_theta_min         1.475
_diffrn_source                   'Fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_correction_T_min  0.9248
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
A face-index absorption correction was applied
with the SToe X-AREA software.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.248
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         11167
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0676
_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^)+(0.0821P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5027
_reflns_number_total             11167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00209a2.cif
_cod_data_source_block           DM82p
_cod_depositor_comments
'Adding full bibliography for 7224629--7224631.cif.'
_cod_database_code               7224631
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.976
_shelxl_version_number           2013-4
_shelx_res_checksum              84118