Scandium calix[<i>n</i>]arenes (<i>n</i> = 4, 6, 8): structural, cytotoxicity and ring opening polymerization studies.
Alshamrani, Abdullah Fahad A.; Santoro, Orlando; Prior, Timothy J.; Alamri, Mohammed A.; Stasiuk, Graeme J.; Elsegood, Mark R. J.; Redshaw, Carl; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8302–8306; doi:10.1039/d1dt01330k

data_7707555
_publ_section_title
;
 Scandium calix[<i>n</i>]arenes (<i>n</i> = 4, 6, 8): structural,
 cytotoxicity and ring opening polymerization studies.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8302
_journal_page_last               8306
_journal_paper_doi               10.1039/d1dt01330k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C94 H127 O11 S3 Sc, 0.5(C2 H6 O S), 4.5(C2 H3 N)'
_chemical_formula_sum            'C104 H143.5 N4.5 O11.5 S3.5 Sc'
_chemical_formula_weight         1797.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                101.9761(13)
_cell_angle_beta                 90.0656(13)
_cell_angle_gamma                110.8224(13)
_cell_formula_units_Z            4
_cell_length_a                   16.6936(2)
_cell_length_b                   18.2801(3)
_cell_length_c                   37.5436(6)
_cell_measurement_reflns_used    26874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.5830
_cell_measurement_theta_min      2.7020
_cell_volume                     10440.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            149975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        58.934
_diffrn_reflns_theta_max         58.934
_diffrn_reflns_theta_min         2.659
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2323
_refine_ls_number_reflns         29958
_refine_ls_number_restraints     1331
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1180P)^2^+2.1507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2354
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18922
_reflns_number_total             29958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01330k2.cif
_cod_data_source_block           3-cr574
_cod_depositor_comments
'Adding full bibliography for 7707550--7707558.cif.'
_cod_original_formula_sum        'C104 H143.50 N4.50 O11.50 S3.50 Sc'
_cod_database_code               7707555
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              91432
_shelx_fab_checksum              95153