Butyl[3-(1,1,3,3,5,5,5-heptamethyltrisiloxan-1-yl)propyl]dimethylammonium bromide, C~16~H~42~NO~2~Si~3~^+^.Br^{-^}, at 173 and 301 K
Rudert, Rainer; Schmaucks, G.; Acta Crystallographica Section C 50 (1994) 631–635; doi:10.1107/S010827019300784X

data_2009652
_publ_section_title
;
 Butyl[3-(1,1,3,3,5,5,5-heptamethyltrisiloxan-1-yl)propyl]dimethylammonium
 bromide, C~16~H~42~NO~2~Si~3~^+^.Br^{-^}, at 173 and 301 K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              631
_journal_page_last               635
_journal_paper_doi               10.1107/S010827019300784X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C16 H42 N1 O2 Si3 +,Br1 -'
_chemical_formula_sum            'C16 H42 Br N O2 Si3'
_chemical_formula_weight         444.68
_chemical_name_systematic
; N-Butyl-N,N-dimethyl-3-(1.1.3.3.5.5.5.-heptamethyltrisiloxan-1-yl)
  propylammonium bromide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           MolEN
_cell_angle_alpha                90
_cell_angle_beta                 104.34(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.723(7)
_cell_length_b                   8.908(3)
_cell_length_c                   13.20(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     2589(4)
_computing_publication_material  'PLATON92 (Spek)'
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3261
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        -4.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.71
_exptl_absorpt_correction_T_max  1.122
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       Rhombic
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.5
_refine_ls_goodness_of_fit_obs   2.0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2175
_refine_ls_R_factor_obs          0.49
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          2217
_reflns_number_total             3071
_reflns_observed_criterion       F~o~>2\s(F~o~)
_cod_data_source_file            se1028.cif
_cod_data_source_block           se1028_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F)^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s(F)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2588(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H42 Br1 N1 O2 Si3'
_cod_database_code               2009652