A halogen ion-selective phosphorescence turn-on probe based on induction of Pt‒Pt interactions
Yang, Jing; Sun, Lili; Hao, Liang; Yang, Gang-Gang; Zou, Zhi-Cong; Cao, Qian; Ji, Liang-Nian; Mao, Zong-Wan; Chemical Communications  (2019) –; doi:10.1039/C9CC05093K

data_7124082
_publ_section_title
;
 A halogen ion-selective phosphorescence turn-on probe based on induction
 of Pt--Pt interactions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05093K
_journal_year                    2019
_chemical_formula_moiety         'C17 H16 N5 Pt, C F3 O3 S'
_chemical_formula_sum            'C18 H16 F3 N5 O3 Pt S'
_chemical_formula_weight         634.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-08-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-21 deposited with the CCDC.    2019-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1449(7)
_cell_length_b                   9.2946(3)
_cell_length_c                   26.3630(10)
_cell_measurement_reflns_used    9622
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.38
_cell_volume                     4195.5(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_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
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            18878
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         2.379
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.845
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1211 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.6733.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_description       BAR
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.057
_refine_diff_density_max         1.284
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5181
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+19.4790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4594
_reflns_number_total             5181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05093k2.cif
_cod_data_source_block           pt2-otf_lt
_cod_database_code               7124082
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.696
_shelx_estimated_absorpt_t_min   0.429
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Shared sites
{C1, N1}
{C12, N2}
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C12) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C12) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C1) = Uanis(N1)
Uanis(C12) = Uanis(N2)
4. Others
 Fixed Sof: C1(0.5) H2A(0.5) H2B(0.5) H11A(0.5) H11(0.5) N1(0.5) C12(0.5)
 N2(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N6(H6), C2(H2A), C2(H2B), C3(H3), C4(H4A), C5(H5), C8(H8), C9(H9),
 C10(H10), C11(H11A), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18)
;
_shelx_res_checksum              84610
_olex2_submission_special_instructions 'No special instructions were received'