(3-Methylbut-2-enyl)ammonium chloride
Kruszynski, Rafal; Czestkowski Wojciech; .; Acta Crystallographica Section E 57 (2001) o516–o518; doi:10.1107/S1600536801008108

data_2200279
_publ_section_title
;
 (3-Methylbut-2-enyl)ammonium chloride
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o516
_journal_page_last               o518
_journal_paper_doi               10.1107/S1600536801008108
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C5 H12 N 1+, Cl 1-'
_chemical_formula_moiety         'C5 H12 N 1+, Cl 1-'
_chemical_formula_sum            'C5 H12 Cl N'
_chemical_formula_weight         121.61
_chemical_name_systematic
;
(3-Methylbut-2-enyl)ammonium chloride
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.321(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1286(12)
_cell_length_b                   5.8874(7)
_cell_length_c                   8.8335(9)
_cell_measurement_reflns_used    2025
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      5
_cell_volume                     732.69(13)
_computing_cell_refinement       'CrysAlis RED (UNIL IC & Kuma, 2000)'
_computing_data_collection       'CrysAlis CCD (UNIL IC & Kuma,2000)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'XP in SHELXTL/PC (Sheldrick, 1990b) andORTEP-3 (Farrugia 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_measured_fraction_theta_full .856
_diffrn_measured_fraction_theta_max .856
_diffrn_measurement_device_type  'Kuma KM4-CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0496
_diffrn_reflns_av_sigmaI/netI    .0202
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7034
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         3.75
_diffrn_standards_decay_%        .79
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .416
_exptl_absorpt_correction_T_max  .9827
_exptl_absorpt_correction_T_min  .8367
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             264
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .04
_refine_diff_density_max         .255
_refine_diff_density_min         -.179
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          .0495
_refine_ls_R_factor_gt           .0490
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.2647P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1386
_reflns_number_gt                1223
_reflns_number_total             1241
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6048.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/c'
_cod_database_code               2200279
_cod_database_fobs_code          2200279