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_1515793
_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_absolute_configuration unk
_chemical_formula_sum            'O16 Si8'
_chemical_formula_weight         480.72
_chemical_name_common            (bmIm)-Theta-1
_chemical_name_systematic
;
[bmIm]-Theta-1
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-10-28T15:19:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2009-10-28 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            3
_cell_length_a                   13.824
_cell_length_b                   17.42
_cell_length_c                   5.052
_cell_measurement_reflns_used    1244
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      3.21
_cell_volume                     1216.593
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_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     0.7749
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.1216
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3798
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.245
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.6(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1244
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.104
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1715P)^2^+2.8178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2693
_refine_ls_wR_factor_ref         0.2851
_reflns_number_gt                903
_reflns_number_total             1244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00178c.txt
_cod_data_source_block           als40_0m
_cod_original_cell_volume        1216.7
_cod_database_code               1515793