Tetra-<i>n</i>-butylammonium bromide‒water (1/38)
Shimada, Wataru; Shiro, Motoo; Kondo, Hidemasa; Takeya, Satoshi; Oyama, Hiroyuki; Ebinuma, Takao; Narita, Hideo; Acta Crystallographica Section C 61 (2005) o65–o66; doi:10.1107/S0108270104032743

data_2014716
_publ_section_title
;
 Tetra-<i>n</i>-butylammonium bromide--water (1/38)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o65
_journal_page_last               o66
_journal_paper_doi               10.1107/S0108270104032743
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H36 N + , Br - , 38H2 O'
_chemical_formula_moiety         'C16 H36 N + , Br - , 38H2 O'
_chemical_formula_sum            'C16 H112 Br N O38'
_chemical_formula_weight         1006.95
_chemical_name_systematic
;
Tetra-n-butylammonium bromide--water (1/38)
;
_space_group_IT_number           51
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.060(5)
_cell_length_b                   12.643(4)
_cell_length_c                   12.018(8)
_cell_measurement_reflns_used    27337
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      3.0
_cell_volume                     3200(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>, 1996)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9950
_diffrn_measured_fraction_theta_max 0.9950
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35341
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1108.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.82
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     155
_refine_ls_number_reflns         4988
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0007Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                2811
_reflns_number_total             4988
_reflns_threshold_expression     'F^2^ > 2\s(F^2^)'
_cod_data_source_file            ob1208.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_cell_volume        3199(2)
_cod_original_formula_sum        'C16 H112 Br N O38 '
_cod_database_code               2014716
_cod_database_fobs_code          2014716