Copper and manganese diazacalix[4]arene complexes: structural and cytotoxicity studies and use in ring opening polymerization of ε-caprolactone and δ-valerolactone
Razieh, Azaria C.; Redshaw, Carl; Sample, Harry C.; Hobson, Emily B.; Prior, Timothy J.; Mueller, Anja; Chemical Communications  (2026) –; doi:10.1039/D6CC00888G

data_7135736
_publ_section_title
;
 Copper and manganese diazacalix[4]arene complexes: structural and
 cytotoxicity studies and use in ring opening polymerization of
 &#x3b5;-caprolactone and &#x3b4;-valerolactone.
;
_journal_issue                   34
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8769
_journal_page_last               8773
_journal_paper_doi               10.1039/d6cc00888g
_journal_volume                  62
_journal_year                    2026
_chemical_formula_sum            'C115 H117.5 Br6 Co3 N13.5 O4'
_chemical_formula_weight         2408.97
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1zdlsr
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-08 deposited with the CCDC.	2026-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                101.542(2)
_cell_angle_beta                 113.361(3)
_cell_angle_gamma                106.394(3)
_cell_formula_units_Z            1
_cell_length_a                   14.2178(5)
_cell_length_b                   15.0893(4)
_cell_length_c                   15.4758(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2734.40(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0711
_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       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46129
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.330
_exptl_absorpt_coefficient_mu    2.700
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             1225
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.928
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.382(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1228
_refine_ls_number_reflns         21759
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0694P)^2^+1.2675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1280
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    0.781
_reflns_Friedel_fraction_max     0.735
_reflns_number_gt                16667
_reflns_number_total             21759
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00888g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7135734--7135736.cif.'
_cod_original_cell_volume        2734.40(16)
_cod_original_formula_sum        'C115 H117.50 Br6 Co3 N13.50 O4'
_cod_database_code               7135736
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.855
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              37960