Task specific ionic liquids for the ionothermal synthesis of siliceous zeolites
Wheatley, Paul S.; Allan, Phoebe K.; Teat, Simon J.; Ashbrook, Sharon E.; Morris, Russell E.; Chemical Science 1 (2010) 483–; doi:10.1039/c0sc00178c

data_1515792
_publ_section_title
;
 Task specific ionic liquids for the ionothermal synthesis of siliceous
 zeolites
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              483
_journal_paper_doi               10.1039/c0sc00178c
_journal_volume                  1
_journal_year                    2010
_chemical_formula_sum            'C10 H22.32 F2 N2 O97 Si48'
_chemical_formula_weight         3108.94
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-10-16T13:59:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.959(5)
_cell_length_b                   19.890(5)
_cell_length_c                   13.407(3)
_cell_measurement_reflns_used    5948
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.7
_cell_volume                     5322(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'ApexII (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER AXS APEXII'
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_radiation_source         '11.3.1 ALS, LBNL, CA'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.1814
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44702
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.94
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3124
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.782
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5948
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1232P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                3433
_reflns_number_total             5948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00178c.txt
_cod_data_source_block           '[bmIm]-silicalite-1'
_cod_database_code               1515792