Polar and non-polar stacking of perfectly aligned parallel beloamphiphile monolayers (PBAMs) of (PhO, F)-azine. The interplay of non-covalent interlayer interactions and unit cell polarity
Bhoday, Harmeet; Kelley, Steven P.; Glaser, Rainer; CrystEngComm 25 (2023) 2175–2180; doi:10.1039/D3CE00021D

data_7246507
_publ_section_title
;
 Polar and non-polar stacking of perfectly aligned parallel beloamphiphile
 monolayers (PBAMs) of (PhO, F)-azine. The interplay of non-covalent
 interlayer interactions and unit cell polarity
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2175
_journal_page_last               2180
_journal_paper_doi               10.1039/D3CE00021D
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C22 H19 F N2 O'
_chemical_formula_sum            'C22 H19 F N2 O'
_chemical_formula_weight         346.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc25lhfq
_audit_creation_date             2023-01-23
_audit_creation_method
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_audit_update_record
;
2023-01-23 deposited with the CCDC.	2023-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                91.0820(12)
_cell_angle_beta                 94.0970(12)
_cell_angle_gamma                90.1522(13)
_cell_formula_units_Z            4
_cell_length_a                   6.5410(2)
_cell_length_b                   7.1465(2)
_cell_length_c                   37.8014(10)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.14
_cell_measurement_theta_min      2.34
_cell_volume                     1762.19(9)
_computing_cell_refinement       'Bruker Apex3 V.2018.1-0/SAINT V8.38A'
_computing_data_collection       'Bruker Apex3 V.2018.1-0'
_computing_data_reduction        'Bruker Apex3 V.2018.1-0/SAINT V8.38A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker X8 Prospector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            55830
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.315
_diffrn_reflns_theta_min         2.344
_diffrn_source                   'ImuS microfocus source'
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         6917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0500P)^2^+2.4293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5901
_reflns_number_total             6917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00021d2.cif
_cod_data_source_block           Ia
_cod_depositor_comments
'Adding full bibliography for 7246504--7246507.cif.'
_cod_database_code               7246507
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.859
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups, All C(H,H,H,H,H,H,H,H,H) groups 
2.a Idealised Me refined as rotating group: 
 C32(H32A,H32B,H32C) 
;
_shelx_res_checksum              61305
_shelx_hkl_checksum              7505
_olex2_submission_special_instructions 'No special instructions were received'