Crystal structure of diisopropylaminium dichloroacetate
Sun, Wei; Shan, Guangzhi; Acta Crystallographica Section E 71 (2015) o361–; doi:10.1107/S2056989015007586

data_2240604
_publ_section_title
;
 Crystal structure of diisopropylaminium dichloroacetate
;
_journal_coeditor_code           GK2629
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o361
_journal_paper_doi               10.1107/S2056989015007586
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C6 H16 N +, C2 H Cl2 O2 -'
_chemical_formula_moiety         'C6 H16 N +, C2 H Cl2 O2 -'
_chemical_formula_sum            'C8 H17 Cl2 N O2'
_chemical_formula_weight         230.13
_chemical_name_common
;
Diisopropylaminium dichloroacetate
;
_chemical_name_systematic
;
Bis(propan-2-yl)azanium 2,2-dichloroacetate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.433(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0272(2)
_cell_length_b                   9.04914(17)
_cell_length_c                   13.6496(3)
_cell_measurement_reflns_used    5039
_cell_measurement_temperature    119.95(10)
_cell_measurement_theta_max      66.8540
_cell_measurement_theta_min      4.6050
_cell_volume                     1187.94(4)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009), <i>SHELXTL</i>
(Sheldrick, 2008),
<i>PLATON</i> (Spek, 2009) and <i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      119.95(10)
_diffrn_detector_area_resol_mean 10.4674
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11039
_diffrn_reflns_theta_full        66.93
_diffrn_reflns_theta_max         66.93
_diffrn_reflns_theta_min         4.60
_exptl_absorpt_coefficient_mu    4.711
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.854
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0344P)^2^+1.3398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                1911
_reflns_number_total             2107
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2629sup1.cif
_cod_data_source_block           I
_cod_database_code               2240604