1-Alkyl-3-methyl Imidazolium Bromide Ionic Liquids in the Ionothermal Synthesis of Aluminium Phosphate Molecular Sieves
Parnham, Emily R.; Morris, Russell E.; Chemistry of Materials 18 (2006) 4882–; doi:10.1021/cm0615929

data_4001590
_publ_section_title
;
 1-Alkyl-3-methyl Imidazolium Bromide Ionic Liquids in the Ionothermal
 Synthesis of Aluminium Phosphate Molecular Sieves
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4882
_journal_paper_doi               10.1021/cm0615929
_journal_volume                  18
_journal_year                    2006
_chemical_formula_moiety         'Al3 F O12 P3, C5 H9 N2'
_chemical_formula_sum            'C5 H9 Al3 F N2 O12 P3'
_chemical_formula_weight         481.99
_chemical_name_systematic        ?
_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                76.446(5)
_cell_angle_beta                 87.343(5)
_cell_angle_gamma                89.388(5)
_cell_formula_units_Z            2
_cell_length_a                   9.074(3)
_cell_length_b                   9.230(3)
_cell_length_c                   9.309(3)
_cell_measurement_temperature    150(2)
_cell_volume                     757.1(4)
_computing_cell_refinement       SAINT
_computing_data_collection       'bruker smart'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXL-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69330
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8652
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         29.67
_diffrn_reflns_theta_min         2.21
_diffrn_source_type              'srs beamline 9.8'
_exptl_absorpt_coefficient_mu    0.527
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                3416
_reflns_number_total             4468
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            cm0615929si20060711_105056.cif
_cod_data_source_block           stan243
_cod_depositor_comments
;
 Changing the capitalization of '_atom_type_symbol' data item
 values and the values of related data items (e. g. _atom_site_type_symbol).
 Updating the _chemical_formula_sum data item value.

 Antanas Vaitkus,
 2017-01-04
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_original_formula_sum        'c5 h9 al3 f n2 o12 p3'
_cod_database_code               4001590