Crystal Growth, Structure, and Polymorphic Behavior of an Ionic Liquid: Phthalate Derivative ofN-Butyl,N-methylimidazolium Hexafluorophosphate
Brandel, Clément; Gbabode, Gabin; Cartigny, Yohann; Martin, Claudette; Gouhier, Géraldine; Petit, Samuel; Coquerel, Gérard; Chemistry of Materials 26 (2014) 4151–; doi:10.1021/cm501220x

data_4002027
_publ_section_title
;
 Crystal Growth, Structure, and Polymorphic Behavior of an Ionic Liquid:
 Phthalate Derivative ofN-Butyl,N-methylimidazolium Hexafluorophosphate
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4151
_journal_paper_doi               10.1021/cm501220x
_journal_volume                  26
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C18 H23 F6 N2 O5 P1'
_chemical_formula_sum            'C18 H23 F6 N2 O5 P'
_chemical_formula_weight         491.958
_chemical_name_systematic
;
1-(4-(1,2-bis(methoxycarbonyl)phen-5-oxy)butyl)
-3-methylimidazolium hexa-fluorophosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2014-02-21T13:35:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                82.866(2)
_cell_angle_beta                 75.195(2)
_cell_angle_gamma                78.641(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9848(9)
_cell_length_b                   10.0585(10)
_cell_length_c                   13.0237(13)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     1112.24(19)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8712
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.21
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.5306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                3433
_reflns_number_total             4471
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cm501220x_si_002.cif
_cod_data_source_block           lipf6m
_cod_depositor_comments          'Adding full bibliography for 4002027.cif.'
_cod_original_formula_sum        'C18 H23 F6 N2 O5 P1'
_cod_database_code               4002027