Self-assembled monolayers based on Pd-containing organometallic thiols: preparation and structural characterization.
Vitaliano, Rosa; Fratoddi, Ilaria; Venditti, Iole; Roviello, Giuseppina; Battocchio, Chiara; Polzonetti, Giovanni; Russo, Maria Vittoria; The journal of physical chemistry. A 113 (2009) 14730–14740; doi:10.1021/jp904865k

data_1516349
_publ_section_title
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 Self-assembled monolayers based on Pd-containing organometallic thiols:
 preparation and structural characterization.
;
_journal_issue                   52
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              14730
_journal_page_last               14740
_journal_paper_doi               10.1021/jp904865k
_journal_volume                  113
_journal_year                    2009
_chemical_formula_moiety         'C64 H76 Cl2 P4 Pd2'
_chemical_formula_sum            'C64 H76 Cl2 P4 Pd2'
_chemical_formula_weight         1252.83
_chemical_name_systematic
;
(4,4'diethynyldiphenyl)bis[chlorobis(tributylphosphine)palladium(II)] 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.51
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.721
_cell_length_b                   12.755
_cell_length_c                   21.264
_cell_measurement_reflns_used    266
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.806
_cell_measurement_theta_min      4.313
_cell_volume                     7101.587
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.1346
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21606
_diffrn_reflns_theta_full        24.02
_diffrn_reflns_theta_max         24.02
_diffrn_reflns_theta_min         3.11
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.9329
_exptl_absorpt_correction_T_min  0.8720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2000)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5553
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.1939
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1725P)^2^+92.0813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2263
_refine_ls_wR_factor_ref         0.2993
_reflns_number_gt                2661
_reflns_number_total             5553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp904865k_si_002.cif
_cod_data_source_block           pdr2_lt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        7101.7
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1516349