Molecular tectonics based nanopatterning of interfaces with 2D metal-organic frameworks (MOFs)
Mohamed El Garah; Artur Ciesielski; Nicolas Marets; Veronique Bulach; Mir Wais Hosseini; Paolo Samori; Chem.Commun. 50 (2014) 12250–; doi:10.1039/C4cc03622K

data_7115743
_publ_section_title
;
 Molecular tectonics based nanopatterning of interfaces with 2D
 metal-organic frameworks (MOFs)
;
_journal_name_full               Chem.Commun.
_journal_page_first              12250
_journal_paper_doi               10.1039/C4cc03622K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C42 H40 N6'
_chemical_formula_weight         628.80
_chemical_name_systematic
; 
 ? 
;
_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                81.339(2)
_cell_angle_beta                 71.164(2)
_cell_angle_gamma                86.240(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8125(3)
_cell_length_b                   14.2149(5)
_cell_length_c                   14.3580(6)
_cell_measurement_reflns_used    4191
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.23
_cell_volume                     1873.53(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.9904
_exptl_absorpt_correction_type   ulti-scan
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_platon_squeeze_details
; 
Disordered solvants molecules (2 MeOH and one H2O) were removed 
from the asymetric unit. 
;
_refine_diff_density_max         0.299
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0661
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.2005
_reflns_number_gt                5286
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03622k2.cif
_cod_data_source_block           compound
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'ticlinic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115743