#------------------------------------------------------------------------------
#$Date: 2017-10-13 07:28:26 +0200 (vie 13 de oct de 2017) $
#$Revision: 201972 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/34/2103497.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2103497
loop_
_publ_author_name
'Enjalbert, Renée'
'Galy, Jean'
_publ_section_title
;
 CH₃CN: X-ray structural investigation of a unique single crystal. β
 → α phase transition and crystal structure
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1005
_journal_page_last               1010
_journal_paper_doi               10.1107/S0108768102017603
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C2 H3 N'
_chemical_formula_structural     'C H3 C N'
_chemical_formula_sum            'C2 H3 N'
_chemical_formula_weight         41.05
_chemical_name_systematic        acetonitrile
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1870(10)
_cell_length_b                   5.282(3)
_cell_length_c                   7.887(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    206(2)
_cell_measurement_theta_max      20.11
_cell_measurement_theta_min      5.68
_cell_volume                     257.7(2)
_computing_cell_refinement       'CAD4-EXPRESS (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD4-EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'CADAK (Savariault,1991)'
_computing_molecular_graphics    'ORTEP III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      206(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       ω--2θ
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            136
_diffrn_reflns_theta_full        24.91
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         5.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             88
_exptl_crystal_size_max          1.2
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_crystal_size_rad          0.15
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.172
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_coef       0.01(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.200
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_restrained_S_obs      1.155
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0888P)²+0.1685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1899
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                99
_reflns_number_total             136
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            os0098.cif
_cod_data_source_block           I
_cod_database_code               2103497
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N 0.070(5) 0.069(6) 0.070(6) 0.000 0.000 0.014(4)
C1 0.058(5) 0.050(4) 0.052(5) 0.000 0.000 0.008(5)
C2 0.035(3) 0.067(4) 0.058(4) 0.000 0.000 -0.011(5)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
N 0.0000 0.4380(14) -0.0974(18) 0.070(3) Uani d S 1 N
C1 0.0000 0.0776(15) 0.1243(18) 0.053(2) Uani d S 1 C
C2 0.0000 0.2762(16) 0.0000 0.053(2) Uani d S 1 C
H1 0.0000 -0.104(15) 0.080(12) 0.07(3) Uiso d S 1 H
H2 0.149(11) 0.087(9) 0.201(8) 0.083(19) Uiso d . 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 C1 H1 117(6) yes
C2 C1 H2 110(3) yes
H1 C1 H2 103(4) yes
N C2 C1 178.9(12) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N C2 1.149(12) yes
C1 C2 1.436(12) yes
C1 H1 1.02(8) yes
C1 H2 1.11(7) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 6102
