Unravelling the conductance path through single-porphyrin junctions
El Abbassi, Maria; Zwick, Patrick; Rates, Alfredo; Stefani, Davide; Prescimone, Alessandro; Mayor, Marcel; van der Zant, Herre S. J.; Dulić, Diana; Chemical Science  (2019) –; doi:10.1039/C9SC02497B

data_1552202
_publ_section_title
;
 Unravelling the conductance path through single-porphyrin junctions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02497B
_journal_year                    2019
_chemical_compound_source        'Patrick Zwick'
_chemical_formula_moiety         'C68 H88 N4 O5 Si2 Zn1'
_chemical_formula_sum            'C68 H88 N4 O5 Si2 Zn'
_chemical_formula_weight         1163.02
_chemical_melting_point          ?
_chemical_name_systematic
'[5,15-dimesityl-10,20-bis((trimethylsilyl)ethynyl)porphyrinato]zinc(II)'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2018-05-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6949
_audit_update_record
;
2019-04-16 deposited with the CCDC.    2019-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                111.916(3)
_cell_angle_beta                 107.689(3)
_cell_angle_gamma                94.609(3)
_cell_formula_units_Z            1
_cell_length_a                   10.0930(6)
_cell_length_b                   12.9691(8)
_cell_length_c                   13.7220(8)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      4
_cell_volume                     1548.96(17)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_unetI/netI     0.101
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16711
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.441
_diffrn_reflns_theta_min         3.723
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             622
_exptl_crystal_recrystallization_method
; 
THF / MeOH
;
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9320
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.0002538
_refine_ls_shift/su_mean         0.0000147
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.11P)^2^ + 6.78P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2288
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2281
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4342
_reflns_number_total             5605
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0996
_oxford_refine_ls_scale          0.16744(19)
_oxford_reflns_number_all        5577
_oxford_structure_analysis_title 'ZWP405_123K_0m in P-1'
_cod_data_source_file            c9sc02497b2.cif
_cod_data_source_block           ZWP405_123K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C68 H88 N4 O5 Si2 Zn1'
_cod_database_code               1552202
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)