Revisiting dithiadiaza macrocyclic chelators for copper-64 PET imaging.
Shuvaev, Sergey; Suturina, Elizaveta A.; Rotile, Nicholas J.; Astashkin, Andrei; Ziegler, Christopher J.; Ross, Alana W.; Walker, Tia L.; Caravan, Peter; Taschner, Ian S.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14088–14098; doi:10.1039/d0dt02787a

data_7705468
_publ_section_title
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 Revisiting dithiadiaza macrocyclic chelators for copper-64 PET imaging.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14088
_journal_page_last               14098
_journal_paper_doi               10.1039/d0dt02787a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C18 H34 N2 O4 S2'
_chemical_formula_weight         406.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-05-11 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                92.297(5)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.98
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_cell_volume                     522.34(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            9470
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       plate
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0781
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0663P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1819
_reflns_number_total             2531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02787a2.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705468--7705470.cif.
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_cod_database_code               7705468
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              22909