SPAAC iClick: progress towards a bioorthogonal reaction in-corporating metal ions.
Shen, Yu-Hsuan; Esper, Alec M.; Ghiviriga, Ion; Abboud, Khalil A.; Schanze, Kirk S.; Ehm, Christian; Veige, Adam S.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 12681–12691; doi:10.1039/d1dt02626g

data_7708014
_publ_section_title
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 SPAAC iClick: progress towards a bioorthogonal reaction in-corporating
 metal ions.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12681
_journal_page_last               12691
_journal_paper_doi               10.1039/d1dt02626g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '(C23 H25 N5 O2 W), C3 H6 O1'
_chemical_formula_sum            'C26 H31 N5 O3 W'
_chemical_formula_weight         645.41
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-04 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.897(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.915(3)
_cell_length_b                   11.0476(18)
_cell_length_c                   16.410(4)
_cell_measurement_reflns_used    458
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.48
_cell_measurement_theta_min      2.50
_cell_volume                     2504.4(9)
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex3 SAINT (Bruker, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2015, Sheldrick, G. M. 2015'
_computing_structure_refinement  'SHELXL2015, Sheldrick G. M. 2015'
_computing_structure_solution    'SHELXL2015, Sheldrick G. M. 2015'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'D8 Venture with PHOTON III'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            115078
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
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_diffrn_reflns_theta_max         32.763
_diffrn_reflns_theta_min         1.815
_diffrn_source                   'micro source 3.0'
_exptl_absorpt_coefficient_mu    4.650
_exptl_absorpt_correction_T_max  0.6263
_exptl_absorpt_correction_T_min  0.5049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M., sadabs (2015). Acta Cryst. C71, 3-8.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       needle
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   0.4951
_exptl_transmission_factor_min   0.3737
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
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_refine_ls_number_restraints     1160
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0044P)^2^+5.7482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7990
_reflns_number_total             8864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02626g6.cif
_cod_data_source_block           shen10
_cod_depositor_comments
'Adding full bibliography for 7708012--7708016.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708014
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              42742
_publcif_funding_html
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