An octadentate bis(semicarbazone) macrocycle: a potential chelator for lead and bismuth radiopharmaceuticals.
Lange, Jaclyn L.; Davey, Patrick R. W. J.; Ma, Michelle T.; White, Jonathan M.; Morgenstern, Alfred; Bruchertseifer, Frank; Blower, Philip J.; Paterson, Brett M.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14962–14974; doi:10.1039/d0dt02673e

data_7705736
_publ_section_title
;
 An octadentate bis(semicarbazone) macrocycle: a potential chelator for
 lead and bismuth radiopharmaceuticals.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14962
_journal_page_last               14974
_journal_paper_doi               10.1039/d0dt02673e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C66 H80 B2 N10 O2'
_chemical_formula_weight         1067.02
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-31 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                95.435(4)
_cell_angle_beta                 101.326(4)
_cell_angle_gamma                102.064(5)
_cell_formula_units_Z            4
_cell_length_a                   13.3950(7)
_cell_length_b                   20.6036(12)
_cell_length_c                   26.8080(14)
_cell_measurement_reflns_used    3232
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      73.1810
_cell_measurement_theta_min      4.2430
_cell_volume                     7022.8(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.1716
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41588
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.499
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_min         3.500
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_description       needle
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1485
_refine_ls_number_reflns         25002
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12518
_reflns_number_total             25002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02673e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7705736
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_usercomment     'Brett Paterson BP_J86'
_oxdiff_exptl_absorpt_empirical_full_min 0.355
_oxdiff_exptl_absorpt_empirical_full_max 1.612
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              7320
_shelx_fab_checksum              74288