Diisopropylammonium chloride hemihydrate, a combined single-crystal and powder diffraction study
Guido J. Reiß; Brigitte Koppelhuber-Bitschnau; Acta Crystallographica Section E 58 (2002) o1309–o1311; doi:10.1107/S1600536802019347

data_2201468
_publ_section_title
;
 Diisopropylammonium chloride hemihydrate, a combined single-crystal
 and powder diffraction study
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1309
_journal_page_last               o1311
_journal_paper_doi               10.1107/S1600536802019347
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C6 H16 N1 1+, Cl 1-, 0.5H2 O1'
_chemical_formula_moiety         'C6 H16 N1 1+, Cl 1-, 0.5H2 O1'
_chemical_formula_sum            'C6 H17 Cl N O0.5'
_chemical_formula_weight         146.66
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.289(2)
_cell_length_b                   15.723(3)
_cell_length_c                   11.590(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.55
_cell_volume                     1875.0(6)
_computing_cell_refinement
;
IPDS Software
;
_computing_data_collection
;
IPDS Software (Stoe & Cie, 1998)
;
_computing_data_reduction
;
IPDS Software
;
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \w
_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  0.1678
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11427
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.24
_diffrn_standards_decay_%        none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.260
_refine_ls_extinction_coef       0.0035(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         819
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.01P)^2^+1.09P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                574
_reflns_number_total             819
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6156.cif
_cod_data_source_block           I
_cod_original_cell_volume        1874.9(6)
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               2201468
_cod_database_fobs_code          2201468