Scanning tunneling microscopy observation of self-assembled monolayers of strapped porphyrins.
Ikeda, Taichi; Asakawa, Masumi; Miyake, Koji; Goto, Midori; Shimizu, Toshimi; Langmuir : the ACS journal of surfaces and colloids 24 (2008) 12877–12882; doi:10.1021/la801508k

data_4503879
_publ_section_title
;
 Scanning tunneling microscopy observation of self-assembled monolayers of
 strapped porphyrins.
;
_journal_issue                   22
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              12877
_journal_page_last               12882
_journal_paper_doi               10.1021/la801508k
_journal_volume                  24
_journal_year                    2008
_chemical_formula_moiety         '2(C54 H38 N4 O4 Zn), 0.5(C6 H14), C H Cl3 '
_chemical_formula_sum            'C112 H84 Cl3 N8 O8 Zn2'
_chemical_formula_weight         1907.1
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.568(1)
_cell_angle_beta                 79.139(1)
_cell_angle_gamma                79.197(1)
_cell_formula_units_Z            2
_cell_length_a                   13.8138(6)
_cell_length_b                   18.9434(8)
_cell_length_c                   19.3377(8)
_cell_measurement_reflns_used    8815
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.219
_cell_volume                     4718.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotatory anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29100
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  362
_diffrn_standards_number         166
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9064
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1974
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.499
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1184
_refine_ls_number_reflns         20470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+1.5030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2135
_reflns_number_gt                14656
_reflns_number_total             20470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            la801508k_si_003.cif
_cod_data_source_block           ikedac
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4503879