Modulation of the conductance in platinum(ii) bis(acetylide) molecules through “gating” metal ions
Duan, Ping; Liu, Junyang; Wang, Jin-Yun; Chen, Lichuan; Wang, Fei; Zhang, Qian-Chong; Hong, Wenjing; Chen, Zhong-Ning; Journal of Materials Chemistry C 7 (2019) 7259–; doi:10.1039/C9TC02100K

data_7237857
_publ_section_title
;
 Modulation of the conductance in platinum(ii) bis(acetylide) molecules
 through &#x201C;gating&#x201D; metal ions
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7259
_journal_paper_doi               10.1039/C9TC02100K
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C145 H138 Ag2 Cl4 O10 P8 Pt2 S4'
_chemical_formula_weight         3164.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-14 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                92.972(8)
_cell_angle_beta                 90.273(8)
_cell_angle_gamma                90.059(8)
_cell_formula_units_Z            2
_cell_length_a                   11.693(3)
_cell_length_b                   14.440(4)
_cell_length_c                   42.027(11)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      2.26
_cell_volume                     7086(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1606
_diffrn_reflns_av_unetI/netI     0.1400
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            107284
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.241
_exptl_absorpt_coefficient_mu    2.521
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             3180
_exptl_crystal_preparation       'Charge transport'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.110
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       0.00225(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1574
_refine_ls_number_reflns         24713
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.147
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+80.8927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13790
_reflns_number_total             24713
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc02100k2.cif
_cod_data_source_block           k_CCDC4
_cod_database_code               7237857
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.633
_shelx_estimated_absorpt_t_max   0.787
_shelx_res_checksum              27220