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_7708012
_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_sum            'C26 H27 Au N3 P'
_chemical_formula_weight         609.44
_space_group_crystal_system      monoclinic
_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                 94.635(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2089(6)
_cell_length_b                   14.1145(7)
_cell_length_c                   13.2833(7)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.83
_cell_measurement_theta_min      2.36
_cell_volume                     2281.5(2)
_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  'SHELXL2014/7, Sheldrick, G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            70033
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.273
_diffrn_reflns_theta_min         2.210
_diffrn_source                   'I\mS microsource 3.0'
_exptl_absorpt_coefficient_mu    6.537
_exptl_absorpt_correction_T_max  0.5316
_exptl_absorpt_correction_T_min  0.3341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M., sadabs (2014). Acta Cryst. C71, 3--8.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.152
_exptl_transmission_factor_max   0.5659
_exptl_transmission_factor_min   0.3985
_refine_diff_density_max         2.544
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         8150
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0191P)^2^+11.3588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7065
_reflns_number_total             8150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02626g6.cif
_cod_data_source_block           shen8
_cod_depositor_comments
'Adding full bibliography for 7708012--7708016.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708012
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.227
_shelx_estimated_absorpt_t_max   0.437
_shelx_res_checksum              38783
_publcif_funding_html
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