Self-Assembled Monolayers with Distributed Dipole Moments Originating from Bipyrimidine Units
Gärtner, Michael; Sauter, Eric; Nascimbeni, Giulia; Wiesner, Adrian; Kind, Martin; Werner, Philipp; Schuch, Christian; Abu-Husein, Tarek; Asyuda, Andika; Bats, Jan W.; Bolte, Michael; Zojer, Egbert; Terfort, Andreas; Zharnikov, Michael; The Journal of Physical Chemistry C  (2019) –; doi:10.1021/acs.jpcc.9b08835

data_1556715
_publ_section_title
;
 Self-Assembled Monolayers with Distributed Dipole Moments Originating
 from Bipyrimidine Units
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.9b08835
_journal_year                    2019
_chemical_formula_moiety         'C8 H5 Cl N4'
_chemical_formula_sum            'C8 H5 Cl N4'
_chemical_formula_weight         192.61
_chemical_name_systematic
; 
2'-chloro-2,5'-bipyrimidine 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                101.531(2)
_cell_angle_beta                 93.707(2)
_cell_angle_gamma                98.905(2)
_cell_formula_units_Z            2
_cell_length_a                   3.7545(4)
_cell_length_b                   10.0984(11)
_cell_length_c                   11.3136(12)
_cell_measurement_reflns_used    2769
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     413.20(8)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  SIEMENS_SMART_1K_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3661
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  900
_diffrn_standards_number         122
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+0.3P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                1517
_reflns_number_total             1692
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jp9b08835_si_002.cif
_cod_data_source_block           schuch1
_cod_database_code               1556715