Tris(2-ammonioethyl)amine tribromide
W. G. Piyal Ariyananda; Richard E. Norman; Acta Crystallographica Section E 59 (2003) o1601–o1603; doi:10.1107/S1600536803019615

data_2202642
_publ_section_title
;
 Tris(2-ammonioethyl)amine tribromide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1601
_journal_page_last               o1603
_journal_paper_doi               10.1107/S1600536803019615
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C6 H21 N4, 3(Br)'
_chemical_formula_structural     '(C6 H21 N4), Br3'
_chemical_formula_sum            'C6 H21 Br3 N4'
_chemical_formula_weight         388.97
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.038(2)
_cell_length_b                   11.038(2)
_cell_length_c                   11.038(2)
_cell_measurement_reflns_used    1167
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.5
_cell_measurement_theta_min      2.5
_cell_volume                     1344.8(4)
_computing_cell_refinement
'Denzo and Scalepack version 1.96.2 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 2000)'
_computing_data_reduction
'Denzo and Scalepack version 1.96.2 (Otwinowski & Minor, 1997)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14942
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        35.54
_diffrn_reflns_theta_max         35.54
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.998
_exptl_absorpt_correction_T_max  0.218
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            tan
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_meas      ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             760.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.73
_refine_diff_density_min         -1.36
_refine_ls_abs_structure_details 'not determined'
_refine_ls_abs_structure_Flack   0.0586(6)
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.089
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00331|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1687
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                1335
_reflns_number_total             1598
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            fl6054.cif
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_H-M      'P 21 3     '
_cod_original_formula_sum        'C6 H21 Br3 N4 '
_cod_database_code               2202642
_cod_database_fobs_code          2202642