Covalent assembly of a two-dimensional molecular 'sponge' on a Cu(111) surface: confined electronic surface states in open and closed pores
Aneliia Shchyrba; Susanne C. Martens; Christian Wackerlin; Manfred Matena; Toni Ivas; Hubert Wadepohl; Meike Stohr; Thomas A. Jung; Lutz H. Gade; Chem.Commun. 50 (2014) 7628–; doi:10.1039/C4CC02463J

data_7114660
_publ_section_title
;
 Covalent assembly of a two-dimensional molecular 'sponge' on a Cu(111)
 surface: confined electronic surface states in open and closed pores
;
_journal_name_full               Chem.Commun.
_journal_page_first              7628
_journal_paper_doi               10.1039/C4CC02463J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C20 H14 B2 N4, 2(C4 H8 O)'
_chemical_formula_sum            'C28 H30 B2 N4 O2'
_chemical_formula_weight         476.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_sm36
_audit_creation_date
;
'Mon Dec 17 14:14:00 2012'
;
_audit_update_record             'Thu Feb 20 14:54:39 CET 2014'
_cell_angle_alpha                90
_cell_angle_beta                 115.025(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8021(4)
_cell_length_b                   11.1964(3)
_cell_length_c                   10.1080(3)
_cell_measurement_reflns_used    8509
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      28.5720
_cell_measurement_theta_min      3.6330
_cell_volume                     1210.29(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
'encif (Wadepohl, 2009-13); encifer 1.4 (CCDC, 2011)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_temperature      110(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            'Agilent EOS'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details
;
  1 omega  -49.00   51.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628  -78.0000  -11.0000 100

  2 omega   23.00   88.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628   57.0000  120.0000 65

  3 omega   -4.00   82.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628   77.0000   30.0000 86

  4 omega  -41.00   40.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628  -57.0000  150.0000 81

  5 omega  -48.00   50.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628  -77.0000   90.0000 98

  6 omega  -11.00   84.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628   77.0000 -150.0000 95

  7 omega    7.00   66.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628   57.0000  -30.0000 59

  8 omega  -33.00   51.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628  -78.0000 -120.0000 84

  9 omega  -89.00  -64.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5847  -77.0000  120.0000 25

 10 omega  -50.00   40.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628  -57.0000  120.0000 90

 11 omega  -50.00   40.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628  -57.0000 -150.0000 90

 12 omega   -9.00   91.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628   38.0000  -60.0000 100

;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_UB_11      0.0625871000
_diffrn_orient_matrix_UB_12      0.0197759000
_diffrn_orient_matrix_UB_13      0.0387102000
_diffrn_orient_matrix_UB_21      0.0002448000
_diffrn_orient_matrix_UB_22      0.0204847000
_diffrn_orient_matrix_UB_23      -0.0662634000
_diffrn_orient_matrix_UB_31      -0.0220327000
_diffrn_orient_matrix_UB_32      0.0565792000
_diffrn_orient_matrix_UB_33      0.0104288000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23170
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.892
_diffrn_reflns_theta_min         3.639
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       irregular
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.7980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2453
_reflns_number_total             3021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc02463j2.cif
_cod_data_source_block           ga_sm36
_cod_original_cell_volume        1210.30(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7114660
_audit_block_refno               1668
_audit_block_usercomment         'SMII132, irregular, red'
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         'C28 h30 B2 H4 O2'
_chemical_oxdiff_usercomment     'SMII132, irregular, red'
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.992
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups
;
_shelx_res_checksum              30652
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_cell_oxdiff_length_a            11.8009(5)
_cell_oxdiff_length_b            11.1984(5)
_cell_oxdiff_length_c            10.1103(5)
_cell_oxdiff_angle_alpha         90.001(4)
_cell_oxdiff_angle_beta          115.062(4)
_cell_oxdiff_angle_gamma         89.952(4)
_cell_oxdiff_volume              1210.30(9)
_cell_oxdiff_measurement_reflns_used 8509