Adsorbate-Induced Modification of the Confining Barriers in a Quantum Box Array.
Nowakowska, Sylwia; Mazzola, Federico; Alberti, Mariza N.; Song, Fei; Voigt, Tobias; Nowakowski, Jan; Wäckerlin, Aneliia; Wäckerlin, Christian; Wiss, Jérôme; Schweizer, W. Bernd; Broszio, Max; Polley, Craig; Leandersson, Mats; Fatayer, Shadi; Ivas, Toni; Baljozovic, Milos; Mousavi, S. Fatemeh; Ahsan, Aisha; Nijs, Thomas; Popova, Olha; Zhang, Jun; Muntwiler, Matthias; Thilgen, Carlo; Stöhr, Meike; Pasti, Igor A.; Skorodumova, Natalia V.; Diederich, François; Wells, Justin; Jung, Thomas A.; ACS nano 12 (2018) 768–778; doi:10.1021/acsnano.7b07989

data_4514355
_publ_section_title
;
 Adsorbate-Induced Modification of the Confining Barriers in a Quantum Box
 Array.
;
_journal_issue                   1
_journal_name_full               'ACS nano'
_journal_page_first              768
_journal_page_last               778
_journal_paper_doi               10.1021/acsnano.7b07989
_journal_volume                  12
_journal_year                    2018
_chemical_formula_moiety         'C72 H42 F10 N4 O4 Zn, 2.5(C7 H8), C H4 O'
_chemical_formula_sum            'C90.5 H69 F10 N4 O4.5 Zn'
_chemical_formula_weight         1539.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.233(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.658(3)
_cell_length_b                   6.9085(11)
_cell_length_c                   28.256(4)
_cell_measurement_reflns_used    1217
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.63
_cell_measurement_theta_min      3.02
_cell_volume                     3613.2(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Platon, Ortep'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement
'OLEX2 (Dolomanov, 2009), SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Incoatec I\S microfocus X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_sigmaI/netI    0.1301
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9690
_diffrn_reflns_theta_full        44.11
_diffrn_reflns_theta_max         44.11
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.8510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.554
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2738
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.556
_refine_ls_R_factor_all          0.1949
_refine_ls_R_factor_gt           0.1160
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2708
_refine_ls_wR_factor_ref         0.3060
_reflns_number_gt                1458
_reflns_number_total             2738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nn7b07989_si_002.cif
_cod_data_source_block           cu_d200212_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4514355.cif.
;
_cod_original_cell_volume        3613.3(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C90.50 H69 F10 N4 O4.50 Zn'
_cod_database_code               4514355