Betainohydroxamic acid chloride
Matković-Čalogović, Dubravka; Biruš, Mladen; Bešić, Erim; Gabričević, Mario; Acta Crystallographica Section C 59 (2003) o694–o695; doi:10.1107/S0108270103024867

data_2013665
_publ_section_title
;
 Betainohydroxamic acid chloride
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o694
_journal_page_last               o695
_journal_paper_doi               10.1107/S0108270103024867
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C5 H13 N2 O2 + , Cl -'
_chemical_formula_moiety         'C5 H13 N2 O2 + , Cl -'
_chemical_formula_sum            'C5 H13 Cl N2 O2'
_chemical_formula_weight         168.62
_chemical_name_common            'betainohydroxamic acid'
_chemical_name_systematic
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N-hydroxy-2-(trimethylammonio)acetamide 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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 110.182(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1099(9)
_cell_length_b                   8.8472(13)
_cell_length_c                   11.0093(11)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      17.7
_cell_measurement_theta_min      10.0
_cell_volume                     832.84(17)
_computing_cell_refinement       'X-RED (Stoe & Cie, 1995)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        X-RED
_computing_molecular_graphics    'PLATON98 (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Philips PW1100 updated by Stoe'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'Sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4778
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_time  90
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       0.009(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0457P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                1324
_reflns_number_total             2389
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1624.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_original_formula_sum        'C5 H13 Cl1 N2 O2'
_cod_database_code               2013665
_cod_database_fobs_code          2013665