Stimuli-Responsive Emissive Behavior of 1- and 1, 3-Connectivities in Azulene-Based Imine Ligands: Cycloplatination and and Pt-Tl Dative Bond Formation
Jamali, Sirous; Bagherzadeh, Mojtaba; Kia, Reza; Samouei, Hamidreza; Mousavi, Narges-Alsadat; Dalton Trans.  (2017) –; doi:10.1039/C7DT02359F

data_7043885
_publ_section_title
;
 Stimuli-Responsive Emissive Behavior of 1- and 1, 3-Connectivities in
 Azulene-Based Imine Ligands: Cycloplatination and and Pt-Tl Dative Bond
 Formation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02359F
_journal_year                    2017
_chemical_formula_moiety         'C30 H41 N Pt S'
_chemical_formula_sum            'C30 H41 N Pt S'
_chemical_formula_weight         642.79
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-26 deposited with the CCDC.
2017-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.989(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6096(3)
_cell_length_b                   21.5267(8)
_cell_length_c                   14.9694(6)
_cell_measurement_reflns_used    2545
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.75
_cell_volume                     2747.45(18)
_computing_cell_refinement       saint
_computing_data_collection       apex2
_computing_data_reduction        saint
_computing_molecular_graphics    xp
_computing_publication_material  shelxtl
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    xt
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  SMART-APEX
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35427
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.378
_diffrn_reflns_theta_min         3.620
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    10.376
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.455
_refine_diff_density_min         -2.226
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0656P)^2^+16.8376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4626
_reflns_number_total             5206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02359f2.cif
_cod_data_source_block           a
_cod_database_code               7043885
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.369
_shelx_estimated_absorpt_t_max   0.625
_shelx_res_checksum              46495