<i>N</i>-Trimethylsilylimidazole Hydrobromide at 133K
Hensen, Karl; Kettner, Markus; Bolte, Michael; Acta Crystallographica Section C 54 (1998) 1312–1314; doi:10.1107/S010827019800362X

data_2007635
_publ_section_title
;
 <i>N</i>-Trimethylsilylimidazole Hydrobromide at 133K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1312
_journal_page_last               1314
_journal_paper_doi               10.1107/S010827019800362X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C6 H13 N2 Si 1+ , Br 1-'
_chemical_formula_sum            'C6 H13 Br N2 Si'
_chemical_formula_weight         221.18
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 114.283(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8948(10)
_cell_length_b                   7.7476(10)
_cell_length_c                   13.2634(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    133
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     1020.5(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133
_diffrn_measurement_device       'Siemens CCD three circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13145
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  660
_diffrn_standards_number         183
_exptl_absorpt_coefficient_mu    4.087
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   'Empirical, SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.815
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_hydrogen_treatment    'H atoms: see text below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.095
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_obs          .0382
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.4312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0960
_refine_ls_wR_factor_obs         .0891
_reflns_number_observed          1637
_reflns_number_total             2021
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1282.cif
_cod_data_source_block           jz1282
_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:

'_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.4312P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.4312P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1020.493(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007635