First π-linker featuring mercapto and isocyano anchoring groups within the same molecule: Synthesis, heterobimetallic complexation and self-assembly on Au(111).
Applegate, Jason C.; Okeowo, Monisola K.; Erickson, Nathan R.; Neal, Brad M.; Berrie, Cindy L.; Gerasimchukand, Nikolay N.; Barybin, Mikhail V.; Chemical science (Royal Society of Chemistry : 2010) 7 (2016) 1422–1429; doi:10.1039/C5SC04017E

data_1540558
_publ_section_title
;
 First \p-linker featuring mercapto and isocyano anchoring groups within
 the same molecule: Synthesis, heterobimetallic complexation and
 self-assembly on Au(111).
;
_journal_issue                   2
_journal_name_full
'Chemical science (Royal Society of Chemistry : 2010)'
_journal_page_first              1422
_journal_page_last               1429
_journal_paper_doi               10.1039/C5SC04017E
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         4(C40H29AuCrNO9PS),2(CCl2),CH2Cl2
_chemical_formula_sum            'C40.75 H30.5 Au Cl1.5 Cr N O9 P S'
_chemical_formula_weight         1043.33
_chemical_name_common            MBar-JCA-1-107
_chemical_properties_physical
'Moisture-sensitive, Hygroscopic, Heat-sensitive, Oxygen-sensitive, Light-sensitive'
_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   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-07-06 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                74.619(2)
_cell_angle_beta                 89.572(2)
_cell_angle_gamma                62.1260(10)
_cell_formula_units_Z            4
_cell_length_a                   13.4225(14)
_cell_length_b                   14.2249(15)
_cell_length_c                   24.728(3)
_cell_measurement_reflns_used    193
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      54.19
_cell_measurement_theta_min      2.17
_cell_volume                     3986.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'SMART (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '4 omega scans, full sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            61888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.559
_diffrn_reflns_theta_min         1.659
_exptl_absorpt_coefficient_mu    4.198
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5006
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2013)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2054
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2'
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.792
_refine_diff_density_min         -2.344
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         24204
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+5.2506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15125
_reflns_number_total             24204
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc04017e2.cif
_cod_data_source_block           last1-last-2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1540558.cif.

 Adding full bibliography for 1540558.cif.
;
_cod_original_cell_volume        3986.4(7)
_cod_original_formula_sum        'C40.75 H30.50 Au Cl1.50 Cr N O9 P S'
_cod_database_code               1540558
_shelxl_version_number           2014/6
_shelx_res_checksum              3009