Diisopropylammonium Bromide
Kociok-Köhn, G.; Lungwitz, B.; Filippou, A. C.; Acta Crystallographica Section C 52 (1996) 2309–2311; doi:10.1107/S010827019600354X

data_2005425
_publ_section_title
;
 Diisopropylammonium Bromide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2309
_journal_page_last               2311
_journal_paper_doi               10.1107/S010827019600354X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C6 H16 N 1+, Br 1-'
_chemical_formula_structural     '(C3 H7)2 NH2 Br'
_chemical_formula_sum            'C6 H16 Br N'
_chemical_formula_weight         182.11
_chemical_name_common            'diisopropylammonium bromide'
_chemical_name_systematic
;
 diisopropylammonium bromide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.336(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7989(4)
_cell_length_b                   8.0660(11)
_cell_length_c                   7.8631(10)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      13
_cell_volume                     443.30(10)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe, 1995)'
_computing_data_reduction        'X-RED, (Stoe, 1995)'
_computing_molecular_graphics
'PLUTON92 (Spek, 1992), PLATON (Spek, 1990), ZORTEP (Zsolnai & Pritzkow, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       'STOE Stadi4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2760
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.556
_exptl_absorpt_correction_T_max  0.9984
_exptl_absorpt_correction_T_min  0.8002
_exptl_absorpt_correction_type
'empirical, \y-scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.306
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.33(3)
_refine_ls_extinction_coef       0.003(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1332
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_obs          0.0220
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0207P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0468
_refine_ls_wR_factor_obs         0.0436
_reflns_number_observed          1188
_reflns_number_total             1374
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1006.cif
_cod_data_source_block           berni8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0207P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0207P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        443.30(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005425