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_7124083
_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         'C21 H16 N3 Pt, 0.5(Cl2)'
_chemical_formula_sum            'C21 H16 Cl N3 Pt'
_chemical_formula_weight         540.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_Hall           'I 2 2'
_space_group_name_H-M_alt        'I 2 2 2'
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-07-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-07 deposited with the CCDC.    2019-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.68080(10)
_cell_length_b                   15.8713(6)
_cell_length_c                   18.2288(6)
_cell_measurement_reflns_used    1887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.7830
_cell_measurement_theta_min      3.7150
_cell_volume                     1064.91(6)
_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      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2318
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.214
_diffrn_reflns_theta_min         3.693
_exptl_absorpt_coefficient_mu    13.533
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44571
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       needle
_exptl_crystal_F_000             516
_refine_diff_density_max         2.829
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.304
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1044
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0634
_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^)+(0.1329P)^2^+8.9795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.1882
_reflns_Friedel_coverage         0.618
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                1041
_reflns_number_total             1044
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05093k2.cif
_cod_data_source_block           pt1-cl_lt
_cod_database_code               7124083
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.55(12)
 0.45(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Shared sites
{C1, N1}
4. Restrained distances
 C1-C2
 1.42 with sigma of 0.02
 N1-C6
 1.4 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim Cl3 \\sim Cl4 \\sim Cl5: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C1) = Uanis(N1)
6. Others
 Fixed Sof: N1(0.75) C1(0.25) H6A(0.5) H6B(0.5) Cl1(0.05) Cl2(0.05) Cl3(0.075)
 Cl4(0.025) Cl5(0.05)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6A), C6(H6B)
;
_shelx_res_checksum              12926
_olex2_submission_special_instructions 'No special instructions were received'