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_7224629
_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 H68 Gd2 Na2 O54 S8, 13.07(O)
;
_chemical_formula_sum            'C56 H68 Gd2 Na2 O67.07 S8'
_chemical_formula_weight         2431.30
_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                90.710(6)
_cell_angle_beta                 105.688(7)
_cell_angle_gamma                90.843(6)
_cell_formula_units_Z            1
_cell_length_a                   12.2240(3)
_cell_length_b                   13.6903(3)
_cell_length_c                   14.0756(9)
_cell_measurement_reflns_used    29894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2267.23(18)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30671
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.007
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    1.762
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear 2.1 b31
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             1218.6
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.662
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         10385
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+14.0050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10004
_reflns_number_total             10385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00209a2.cif
_cod_data_source_block           NCS0277
_cod_depositor_comments
'Adding full bibliography for 7224629--7224631.cif.'
_cod_database_code               7224629
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.966
_shelxl_version_number           2013-4
_shelx_res_checksum              3901