Ionic liquids are not always green: hydrolysis of 1-butyl-3-methylimidazolium hexafluorophosphate
Swatloski, Richard P.; Holbrey, John D.; Rogers, Robin D.; Green Chemistry 5 (2003) 361–; doi:10.1039/b304400a

data_7204671
_publ_section_title
;
 Ionic liquids are not always green: hydrolysis of
 1-butyl-3-methylimidazolium hexafluorophosphate
;
_journal_issue                   4
_journal_name_full               'Green Chemistry'
_journal_page_first              361
_journal_paper_doi               10.1039/b304400a
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C8 H17 F N2 O'
_chemical_formula_weight         176.24
_chemical_name_common
;
1-butyl-3-methylimidazolium fluoride monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   10.439(2)
_cell_length_c                   11.313(2)
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.0223
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4506
_diffrn_reflns_theta_full        23.22
_diffrn_reflns_theta_max         23.22
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.103
_refine_diff_density_min         -0.106
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     178
_refine_ls_number_reflns         1429
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_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.232
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     '0.0344, 0.1388'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                1343
_reflns_number_total             1429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304400a.txt
_cod_data_source_block           Swatloski1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        995.7(3)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7204671