Halogen-free chelated orthoborate ionic liquids and organic ionic plastic crystals
Shah, Faiz Ullah; Glavatskih, Sergei; Dean, Pamela M.; MacFarlane, Douglas R.; Forsyth, Maria; Antzutkin, Oleg N.; Journal of Materials Chemistry 22 (2012) 6928–; doi:10.1039/c2jm12657e

data_7207699
_publ_section_title
;
 Halogen-free chelated orthoborate ionic liquids and organic ionic plastic
 crystals
;
_journal_issue                   14
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              6928
_journal_paper_doi               10.1039/c2jm12657e
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         '2(C14 H8 B O6), C5 H14 N O, C5 N O'
_chemical_formula_sum            'C38 H30 B2 N2 O14'
_chemical_formula_weight         760.26
_chemical_name_common            'Choline BScB'
_chemical_name_systematic
;
2-hydroxy-N,N,N-trimethylethanaminium 4,4'-dioxo-4H,
4'H-2,2'-spirobi[benzo[d][1,3,2]dioxaborinin]-2-uide
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.435(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.759(4)
_cell_length_b                   16.442(7)
_cell_length_c                   12.446(5)
_cell_measurement_reflns_used    722
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      17.47
_cell_measurement_theta_min      2.55
_cell_volume                     1871.4(13)
_computing_cell_refinement       'Bruker Apex II V 1.0'
_computing_data_collection       'Bruker Apex II V 1.0 (Bruker AXS, 2005)'
_computing_data_reduction        'Bruker Apex II V 1.0'
_computing_molecular_graphics    'Pov-ray for windows, version 3.1'
_computing_publication_material  'Microsoft Office'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 APEX KAPPA CCD'
_diffrn_measurement_method       '0.5 deg frames in phi and omega'
_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  0.1011
_diffrn_reflns_av_sigmaI/netI    0.1582
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13750
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker Apex II V 1.0, 2005)'
_exptl_crystal_colour            Translucent
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cut
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         4301
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1708
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1131P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.2325
_reflns_number_gt                2002
_reflns_number_total             4301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm12657e.txt
_cod_data_source_block           famon
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1871.5(13)
_cod_original_sg_symbol_Hall     ' P -2yc '
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7207699