Diisopropylammonium perchlorate at 263 K
Bajorat, Sara; Guido J. Reiß; Acta Crystallographica Section E 63 (2007) o3144–o3144; doi:10.1107/S1600536807027894

data_2214040
_publ_section_title
;
 Diisopropylammonium perchlorate at 263 K
;
_journal_coeditor_code           BC3050
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3144
_journal_page_last               o3144
_journal_paper_doi               10.1107/S1600536807027894
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H16 N + , Cl O4 -'
_chemical_formula_moiety         'C6 H16 N + , Cl O4 -'
_chemical_formula_sum            'C6 H16 Cl N O4'
_chemical_formula_weight         201.65
_chemical_name_systematic
;
Diisopropylammonium perchlorate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.334(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.7018(18)
_cell_length_b                   8.2468(7)
_cell_length_c                   16.0601(16)
_cell_measurement_reflns_used    7606
_cell_measurement_temperature    263(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      4.24
_cell_volume                     2101.2(4)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 2000)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      263(2)
_diffrn_detector_area_resol_mean 50
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26389
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3673
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.026P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                1435
_reflns_number_total             3673
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3050.cif
_cod_data_source_block           I
_cod_original_cell_volume        2101.2(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214040
_cod_database_fobs_code          2214040