Diisopropylammonium hydrogen difluoride
Reiss, Guido J.; Acta Crystallographica Section C 57 (2001) 994–995; doi:10.1107/S0108270101008836

data_2012154
_publ_section_title
;
 Diisopropylammonium hydrogen difluoride
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              994
_journal_page_last               995
_journal_paper_doi               10.1107/S0108270101008836
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 H16  N + , HF2 - '
_chemical_formula_sum            'C6 H17 F2 N'
_chemical_formula_weight         141.21
_chemical_name_systematic
;
Diisopropylammonium hydrogen difluoroide
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.726(2)
_cell_length_b                   8.057(3)
_cell_length_c                   14.352(6)
_cell_measurement_reflns_used
;
650 reflections were selected from the whole dataset.
;
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      4.7
_cell_volume                     893.4(6)
_computing_cell_refinement
;
'IPDS-Software'
;
_computing_data_collection
;
'IPDS-Software (Stoe & Cie, 1998)'
;
_computing_data_reduction
;
'IPDS-Software'
;
_computing_molecular_graphics    'Diamond  (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 50
_diffrn_measured_fraction_theta_full .946
_diffrn_measured_fraction_theta_max .946
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0291
_diffrn_reflns_av_sigmaI/netI    .0291
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3729
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         4.63
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             312
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .01
_refine_diff_density_max         .097
_refine_diff_density_min         -.098
_refine_ls_extinction_coef       .052(11)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1510
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          .0400
_refine_ls_R_factor_gt           .0298
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0709
_reflns_number_gt                1195
_reflns_number_total             1510
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1527.cif
_cod_data_source_block           I
_cod_database_code               2012154
_cod_database_fobs_code          2012154