Acetamide hydrochloride
Liu, Ling-Kang; Luo, Fen-Tair; Hsieh, Li-Chen; Acta Crystallographica Section C 50 (1994) 1333–1335; doi:10.1107/S0108270194001952

data_2009928
_publ_contact_author
;
Professor Ling-Kang Liu
Institute of Chemistry
Academia Sinica
Taipei, Taiwan 11529, ROC
;
_publ_section_title
;
 Acetamide hydrochloride
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1333
_journal_page_last               1335
_journal_paper_doi               10.1107/S0108270194001952
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     C~2~H~6~ClNO
_chemical_formula_moiety         'C2 H6 N O 1+, Cl 1-'
_chemical_formula_sum            'C2 H6 Cl N O'
_chemical_formula_weight         95.53
_chemical_melting_point          395.5(5)
_chemical_name_systematic        'acetamide hydrochloride'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.089(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8376(9)
_cell_length_b                   6.4746(10)
_cell_length_c                   6.2534(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      39.04
_cell_measurement_theta_min      15.00
_cell_volume                     229.24(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software'
_computing_data_reduction        'NRC (Gabe, Lee & Le Page, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  NRC
_computing_structure_refinement  NRC
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .70930
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            365
_diffrn_reflns_reduction_process 'NRC DATRD2'
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  120
_diffrn_standards_number         7
_exptl_absorpt_coefficient_mu    0.66
_exptl_absorpt_correction_T_max  .998
_exptl_absorpt_correction_T_min  .914
_exptl_absorpt_correction_type   'empirical, \y-scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       prism
_exptl_crystal_F_000             99.99
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         .140
_refine_diff_density_min         -.300
_refine_ls_extinction_coef       1.5(2)
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   3.14
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         315
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         .040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.042
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          315
_reflns_number_total             332
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            as1105.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Changing the value of the _atom_site_type_symbol data
 item for hydrogen atoms from '?' to 'H'.

 Antanas Vaitkus,
 2017-01-15

The following automatic conversions were performed:

'_chemical_melting_point' value '395-396 K' was changed to '395.5(5)'
- the average value was taken and precision was
estimated.

'_atom_site_thermal_displace_type' tag value 'Uij' was
replaced with 'Uani' value 5 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '395-396 K' was changed to '395.5(5)'
- the average value was taken and precision was estimated.

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 'w = 1/[\s^2^(F) + 0.0001F^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^2^(F) +
0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2009928