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_7135734
_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_moiety
;
4(C54 H53 Br2 Co N5 O2 Zn), 13(C2 H3 N) 
;
_chemical_formula_sum            'C242 H251 Br8 Co4 N33 O8 Zn4'
_chemical_formula_weight         4886.22
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_audit_update_record
;
2019-06-05 deposited with the CCDC.	2026-04-09 downloaded from the CCDC.
;
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_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0405
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_diffrn_reflns_limit_k_min       -16
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_diffrn_source                   'Rotating-anode X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       block
_exptl_crystal_F_000             2506
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_exptl_crystal_size_mid          0.475
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13099
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_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0623P)^2^+9.8975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10913
_reflns_number_total             13099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00888g2.cif
_cod_data_source_block           5tBu
_cod_depositor_comments
'Adding full bibliography for 7135734--7135736.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7135734
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.416
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_shelx_res_checksum              35192