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_1514606
_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     mixed
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.671(7)
_cell_angle_beta                 114.768(6)
_cell_angle_gamma                103.071(7)
_cell_formula_units_Z            2
_cell_length_a                   8.8215(8)
_cell_length_b                   9.0796(9)
_cell_length_c                   9.0381(8)
_cell_measurement_reflns_used    2522
_cell_measurement_temperature    263(2)
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.64
_cell_volume                     621.82(11)
_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    'known fractional coordinates, MAXZOB01'
_diffrn_ambient_temperature      263(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0257
_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       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7824
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'based on symmetry-related measuraments'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2291
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0585P)^2^+0.5199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                1624
_reflns_number_total             2291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21959j.txt
_cod_data_source_block           gamma_bmim_PF6_263K
_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 
;
_cod_original_cell_volume        621.82(10)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1514606