Bottom-up design and construction of a non-centrosymmetric network through π‒π stacking interactions
Serrano-Becerra, J. M.; Hernández-Ortega, S.; Morales-Morales, D.; Valdés-Martínez, J.; CrystEngComm 11 (2009) 226–228; doi:10.1039/b816630g

data_7215513
_publ_section_title
;
 Bottom-up design and construction of a non-centrosymmetric network
 through \p--\p stacking interactions
;
_journal_coden_ASTM              CRECF4
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              226
_journal_page_last               228
_journal_paper_doi               10.1039/b816630g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C17 H12 F5 N2+, Br-'
_chemical_formula_sum            'C17 H12 Br F5 N2'
_chemical_formula_weight         419.20
_chemical_melting_point_gt       444
_chemical_melting_point_lt       446
_chemical_name_common
'1-(2,3,4,5,6-pentafluorobenzyl)-3-benzylimidazolium bromide'
_chemical_name_systematic
;
1-(2,3,4,5,6-pentafluorobenzyl)-3-benzylimidazolium bromide
;
_space_group_IT_number           1
_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                85.980(4)
_cell_angle_beta                 88.527(4)
_cell_angle_gamma                83.187(4)
_cell_formula_units_Z            1
_cell_length_a                   6.4341(12)
_cell_length_b                   7.3046(14)
_cell_length_c                   8.8257(17)
_cell_measurement_reflns_used    2237
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.70
_cell_measurement_theta_min      2.31
_cell_volume                     410.79(14)
_computing_cell_refinement       'SMART V 5.625'
_computing_data_collection       'SMART V 5.625'
_computing_data_reduction        'SAINT V 6.23C'
_computing_molecular_graphics    'SHELXTL V 6.10'
_computing_publication_material  'SHELXTL V 6.10'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX AXS CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3387
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    2.556
_exptl_absorpt_correction_T_max  0.7161
_exptl_absorpt_correction_T_min  0.5244
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2776
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                2406
_reflns_number_total             2776
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7200489
_cod_data_source_file            b816630g.txt
_cod_data_source_block           074mmd05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-17

 Marked entry as a duplicate of entry 7200489.

 Antanas Vaitkus,
 2019-09-17
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7215513