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_7043886
_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         'C60 H82 N2 Pt2 S2 Tl, F6 P, ether'
_chemical_formula_sum            'C68 H93 F6 N2 O14 P Pt2 S2 Tl'
_chemical_formula_weight         1966.08
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-07-12
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2017.07.04 svn.r3433 for OlexSys, GUI svn.r5356)
;
_audit_update_record
;
2017-07-18 deposited with the CCDC.
2017-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                104.699(8)
_cell_angle_beta                 100.170(7)
_cell_angle_gamma                92.911(7)
_cell_formula_units_Z            2
_cell_length_a                   10.6161(14)
_cell_length_b                   15.167(2)
_cell_length_c                   23.455(3)
_cell_measurement_reflns_used    2545
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      52.45
_cell_measurement_theta_min      2.75
_cell_volume                     3577.4(8)
_computing_cell_refinement       saint
_computing_data_collection       apex2
_computing_data_reduction        saint
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    xt
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.820
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_device_type  'SMART APEX2 Bruker'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.820
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16578
_diffrn_reflns_point_group_measured_fraction_full 0.820
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        58.400
_diffrn_reflns_theta_max         58.400
_diffrn_reflns_theta_min         1.986
_exptl_absorpt_coefficient_mu    12.846
_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            pale-yellow
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       plate
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.888
_refine_diff_density_min         -2.471
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         8292
_refine_ls_number_restraints     474
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0646
_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^)+(0.1489P)^2^+15.1071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6847
_reflns_number_total             8292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02359f2.cif
_cod_data_source_block           a_sq
_cod_database_code               7043886
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.566
_shelx_estimated_absorpt_t_min   0.332
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C48) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C37, C31, C32, C40, C33, C39, C41, C34, C38, N2, C35, C42, C36, C43, C47, C51,
  C44, C55, C46, C58, C52, C53, C54, C45, C56, C57, C59, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, C1, C2, C10, C3, C9, C11, C4, C8, N1, C5, C7, C12, C6, C13, C21, C14,
 C25, C16, C28, C22, C23, C24, C15, C26, C27, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C20, S1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C50, S2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed U11: F7(0.060264)
 Fixed U12: F7(-0.009889)
 Fixed U13: F7(-0.00378)
 Fixed U22: F7(0.029471)
 Fixed U23: F7(-0.005731)
 Fixed U33: F7(0.06729)
5.a Riding coordinates:
 C18(H18A,H18B,H18C), C48(H48A,H48B,H48C)
5.b Ternary CH refined with riding coordinates:
 C25(H25), C28(H28), C55(H55), C58(H58)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C14(H14), C15(H15),
 C16(H16), C32(H32), C34(H34), C35(H35), C37(H37), C38(H38), C41(H41), C44(H44),
  C45(H45), C46(H46)
5.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C)
;
_shelx_res_checksum              26856
_shelx_fab_checksum              32331
_olex2_submission_special_instructions 'No special instructions were received'