Characterization of the polymorphs of aminoacetonitrile hydrochloride and crystal structure of the stable polymorph
Wishkerman, Sara; Bernstein, Joel; CrystEngComm 8 (2006) 245–; doi:10.1039/b515447b

data_7203167
_publ_section_title
;
 Characterization of the polymorphs of aminoacetonitrile hydrochloride
 and crystal structure of the stable polymorph
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              245
_journal_paper_doi               10.1039/b515447b
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C2 H5 Cl N2'
_chemical_formula_weight         92.53
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.522(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.028(2)
_cell_length_b                   9.680(4)
_cell_length_c                   5.246(2)
_cell_measurement_temperature    293(2)
_cell_volume                     224.34(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1938
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    0.663
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             96
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.217
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.92(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1114
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.188
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.0055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                1060
_reflns_number_total             1114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b515447b.txt
_cod_data_source_block           ah49sw18
_cod_original_cell_volume        224.31(15)
_cod_database_code               7203167