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_7708015
_publ_section_title
;
 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         'C17 N3 P2 Pt'
_chemical_formula_sum            'C17 H39 N3 P2 Pt'
_chemical_formula_weight         542.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-05-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-26 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.856(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5376(9)
_cell_length_b                   13.5921(17)
_cell_length_c                   21.634(3)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.39
_cell_measurement_theta_min      3.15
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_computing_cell_refinement       'Bruker APEX3 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex3 SAINT (Bruker, 2014)'
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_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 0.995
_diffrn_measured_fraction_theta_max 0.927
_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  0.0584
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            58423
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.844
_diffrn_reflns_theta_min         1.905
_diffrn_source                   'micro source 3.0'
_exptl_absorpt_coefficient_mu    6.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M., sadabs (2015). Acta Cryst. C71, 3-8.'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   0.4952
_exptl_transmission_factor_min   0.2959
_refine_diff_density_max         2.869
_refine_diff_density_min         -3.098
_refine_diff_density_rms         0.722
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         7562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6772
_reflns_number_total             7562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02626g6.cif
_cod_data_source_block           shen18
_cod_depositor_comments
'Adding full bibliography for 7708012--7708016.cif.'
_cod_database_code               7708015
_shelx_shelxl_version_number     2018/3
_publcif_funding_html
;
;
_shelx_estimated_absorpt_t_max   0.803
_shelx_estimated_absorpt_t_min   0.499
_olex2_refinement_description
;
;
_shelx_res_checksum              73923
_olex2_submission_special_instructions 'No special instructions were received'