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_7705469
_publ_section_title
;
 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 Cl2 Cu N2 O12 S2'
_chemical_formula_weight         669.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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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                90
_cell_angle_beta                 114.665(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4305(4)
_cell_length_b                   16.2613(8)
_cell_length_c                   9.6556(5)
_cell_measurement_reflns_used    6925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.64
_cell_volume                     1345.61(11)
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12390
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.505
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             694
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_refine_diff_density_min         -0.695
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0317P)^2^+3.4230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2708
_reflns_number_total             3398
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02787a2.cif
_cod_data_source_block           '[Cu(1)](ClO4)2'
_cod_depositor_comments
;
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.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705469
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              43136