Pinning down the solid-state polymorphism of the ionic liquid [bmim][PF6]
Saouane, Sofiane; Norman, Sarah E.; Hardacre, Christopher; Fabbiani, Francesca P. A.; Chemical Science 4 (2013) 1270–; doi:10.1039/c2sc21959j

data_1514604
_publ_section_title
;
 Pinning down the solid-state polymorphism of the ionic liquid [bmim][PF6]
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              1270
_journal_paper_doi               10.1039/c2sc21959j
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C8 H15 N2, P F6'
_chemical_formula_sum            'C8 H15 F6 N2 P'
_chemical_formula_weight         284.19
_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                98.492(5)
_cell_angle_beta                 98.354(6)
_cell_angle_gamma                101.089(6)
_cell_formula_units_Z            4
_cell_length_a                   9.3869(8)
_cell_length_b                   9.5879(8)
_cell_length_c                   14.4964(12)
_cell_measurement_reflns_used    5141
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.23
_cell_measurement_theta_min      2.25
_cell_volume                     1245.85(19)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  'PLATON, XCIF, ENCIFER, SHELXLE'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008), SHELXLE'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'Bruker AXS APEX II'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w 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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18072
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_process_details   'based on symmetry-related measuraments'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         3543
_refine_ls_number_restraints     618
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0846
_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^)+(0.1888P)^2^+1.0379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2440
_refine_ls_wR_factor_ref         0.2750
_reflns_number_gt                2711
_reflns_number_total             3544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21959j.txt
_cod_data_source_block           beta_bmim_PF6_193K
_cod_original_cell_volume        1245.85(18)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1514604