Methyldisulfide groups enable the direct connection of air-stable metal bis(terpyridine) complexes to gold surfaces
Trang, Christina D. M.; Saal, Thomas; Inkpen , Michael Stephen; Dalton Transactions  (2023) –; doi:10.1039/D3DT00955F

data_7713025
_publ_section_title
;
 Methyldisulfide groups enable the direct connection of air-stable metal
 bis(terpyridine) complexes to gold surfaces
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00955F
_journal_year                    2023
_chemical_formula_moiety         'C16 H13 N3 S2'
_chemical_formula_sum            'C16 H13 N3 S2'
_chemical_formula_weight         311.41
_chemical_name_common            tpySS
_chemical_name_systematic        4?-(methyldisulfide)-2,2?:6?,2??-terpyridine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-11-18 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.1950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8399(2)
_cell_length_b                   15.3680(3)
_cell_length_c                   10.8169(2)
_cell_measurement_reflns_used    123
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      37.8208
_cell_measurement_theta_min      8.4253
_cell_volume                     1460.91(5)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23417
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         70.13
_diffrn_reflns_theta_min         5.02
_diffrn_source                   'IuS microsource'
_exptl_absorpt_coefficient_mu    3.260
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0420P)^2^+0.8770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                2572
_reflns_number_total             2773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00955f2.cif
_cod_data_source_block           C16H13N3S2
_cod_database_code               7713025
_shelx_res_checksum              48673