Growth and structural and physical properties of diisopropylammonium bromide molecular single crystals
Yadav, Harsh; Sinha, Nidhi; Goel, Sahil; Hussain, Abid; Kumar, Binay; Journal of Applied Crystallography 49 (2016) 2053–2062; doi:10.1107/S1600576716014552

data_2300623
_publ_section_title
;
 Growth and structural and physical properties of diisopropylammonium
 bromide molecular single crystals
;
_journal_coeditor_code           EI5011
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              2053
_journal_page_last               2062
_journal_paper_doi               10.1107/S1600576716014552
_journal_volume                  49
_journal_year                    2016
_chemical_formula_moiety         'C6 H16 N, Br '
_chemical_formula_sum            'C6 H16 Br N'
_chemical_formula_weight         182.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9986(5)
_cell_length_b                   8.2984(8)
_cell_length_c                   13.5500(9)
_cell_measurement_reflns_used    2791
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.8750
_cell_measurement_theta_min      3.5150
_cell_volume                     899.39(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13295
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.315
_diffrn_reflns_theta_min         2.957
_exptl_absorpt_coefficient_mu    4.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       Block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.463
_refine_ls_abs_structure_details
;
 Flack x determined using 529 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.033(19)
_refine_ls_extinction_coef       0.122(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         2283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+0.1180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                1719
_reflns_number_total             2283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ei5011sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2300623.cif.'
_cod_database_code               2300623
_cod_database_fobs_code          2300623
_shelx_hkl_checksum              36425
_shelx_res_checksum              64862