A new class of third-order nonlinear optical materials: laser pulse-duration dependant saturable absorption and nonlinear refraction in platinum(II) diimine-dithiolate complexes.
Pintus, Anna; Pilloni, Cristian; Pippia, Gabriele; Podda, Enrico; Carla Aragoni, M.; Lippolis, Vito; Aloukos, Panagiotis; Potamianos, Dionysios; Chazapis, Nikolaos; Couris, Stelios; Anyfantis, George C.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Arca, Massimiliano; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt00931a

data_7713314
_publ_section_title
;
 A new class of third-order nonlinear optical materials: laser
 pulse-duration dependant saturable absorption and nonlinear refraction in
 platinum(II) diimine-dithiolate complexes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00931a
_journal_year                    2023
_chemical_formula_moiety         'C14 H12 N2 Pt S4'
_chemical_formula_sum            'C14 H12 N2 Pt S4'
_chemical_formula_weight         531.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-05-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-03-20 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8675(17)
_cell_length_b                   14.825(4)
_cell_length_c                   12.827(3)
_cell_measurement_reflns_used    6142
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      1.59
_cell_measurement_theta_min      26.37
_cell_volume                     1496.1(6)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 28.944
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8678
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.929
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0346P)^2^+5.7610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1323
_reflns_number_total             1338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00931a2.cif
_cod_data_source_block           arca-1-2
_cod_database_code               7713314
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.826
_shelx_estimated_absorpt_t_min   0.230
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=FVAR(1)
 Fixed U12: Pt1(0)
 Fixed U23: Pt1(0)
 Fixed Uiso: H3(0.0336) H4(0.0397) H5(0.0338) H6(0.0295)
 Fixed X: H3(-0.372799) H4(-0.350699) H5(-0.0894) H6(0.1384)
 Fixed Y: Pt1(0.75) H3(0.6758) H4(0.518801) H5(0.452499) H6(0.5439)
 Fixed Z: H3(0.181901) H4(0.177) H5(0.1328) H6(0.088201)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1A(H1AA,H1AB)
;
_shelx_res_checksum              34788
_shelx_hkl_checksum              48302
_olex2_submission_special_instructions 'No special instructions were received'