Soft salts based on platinum(II) complexes with high emission quantum efficiencies in the near infrared region for <i>in vivo</i> imaging.
Li, Jun; Ma, Yun; Liu, Suyi; Mao, Zhu; Chi, Zhenguo; Qian, Peng-Cheng; Wong, Wai-Yeung; Chemical communications (Cambridge, England) 56 (2020) 11681–11684; doi:10.1039/d0cc05366j

data_7127107
_publ_section_title
;
 Soft salts based on platinum(II) complexes with high emission quantum
 efficiencies in the near infrared region for <i>in vivo</i> imaging.
;
_journal_issue                   78
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11681
_journal_page_last               11684
_journal_paper_doi               10.1039/d0cc05366j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C12 H10 F N3 Pt S0.5'
_chemical_formula_weight         426.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-11-23 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                87.61(2)
_cell_angle_beta                 85.88(2)
_cell_angle_gamma                87.59(2)
_cell_formula_units_Z            4
_cell_length_a                   6.768(2)
_cell_length_b                   13.774(4)
_cell_length_c                   13.880(4)
_cell_measurement_reflns_used    3704
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.63
_cell_measurement_theta_min      3.21
_cell_volume                     1288.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.778
_diffrn_measured_fraction_theta_max 0.771
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.778
_diffrn_reflns_Laue_measured_fraction_max 0.771
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6635
_diffrn_reflns_point_group_measured_fraction_full 0.778
_diffrn_reflns_point_group_measured_fraction_max 0.771
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.160
_diffrn_reflns_theta_min         3.195
_exptl_absorpt_coefficient_mu    21.106
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.4391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.715
_refine_diff_density_min         -3.106
_refine_diff_density_rms         0.321
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3619
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0776
_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^)+(0.0511P)^2^+79.8364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.1978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3174
_reflns_number_total             3619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05366j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7127107.cif.'
_cod_original_formula_sum        'C12 H10 F N3 Pt S0.50'
_cod_database_code               7127107
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.085
_shelx_estimated_absorpt_t_max   0.570
_shelx_res_checksum              12459