#------------------------------------------------------------------------------ #$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/34/2103498.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_2103498 loop_ _publ_author_name 'Enjalbert, Ren\'ee' 'Galy, Jean' _publ_section_title ; CH~3~CN: X-ray structural investigation of a unique single crystal. \b \\rightarrow \a 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 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 SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 100.10(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 4.102(3) _cell_length_b 8.244(7) _cell_length_c 7.970(7) _cell_measurement_reflns_used 25 _cell_measurement_temperature 201(2) _cell_measurement_theta_max 21.48 _cell_measurement_theta_min 5.20 _cell_volume 265.3(4) _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 201(2) _diffrn_measured_fraction_theta_full 0.99 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measurement_device 'Nonius CAD4 diffractometer' _diffrn_measurement_method \w--2\q _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 0.0571 _diffrn_reflns_av_sigmaI/netI 0.0591 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 376 _diffrn_reflns_theta_full 21.89 _diffrn_reflns_theta_max 21.89 _diffrn_reflns_theta_min 3.58 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.067 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.028 _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 0.169 _refine_diff_density_min -0.168 _refine_ls_extinction_coef 0.07(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_all 1.137 _refine_ls_goodness_of_fit_ref 1.107 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 41 _refine_ls_number_reflns 324 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.137 _refine_ls_restrained_S_obs 1.107 _refine_ls_R_factor_all 0.1051 _refine_ls_R_factor_gt 0.0472 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.1879P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1504 _refine_ls_wR_factor_ref 0.1106 _reflns_number_gt 202 _reflns_number_total 324 _reflns_threshold_expression I>2\s(I) _cod_data_source_file os0098.cif _cod_data_source_block II _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2103498 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0.076(3) 0.070(3) 0.064(2) 0.005(2) 0.0028(18) 0.008(2) C1 0.058(3) 0.060(3) 0.055(3) 0.005(2) 0.001(2) 0.008(2) C2 0.056(2) 0.050(3) 0.047(2) -0.007(2) 0.0101(19) -0.009(2) 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_occupancy _atom_site_type_symbol N 0.4547(9) 0.2657(5) 0.4613(4) 0.0710(15) Uani d 1 N C1 0.0949(12) 0.4579(6) 0.2478(6) 0.0586(14) Uani d 1 C C2 0.2946(9) 0.3498(5) 0.3672(5) 0.0507(13) Uani d 1 C H1 -0.108(11) 0.402(5) 0.166(5) 0.089(14) Uiso d 1 H H2 0.233(11) 0.518(6) 0.186(6) 0.113(18) Uiso d 1 H H3 -0.050(11) 0.538(6) 0.301(5) 0.103(16) 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 115(2) yes C2 C1 H2 110(3) yes H1 C1 H2 112(3) yes C2 C1 H3 115(2) yes H1 C1 H3 95(3) yes H2 C1 H3 108(4) yes N C2 C1 179.3(4) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N C2 1.141(5) yes C1 C2 1.448(6) yes C1 H1 1.07(5) yes C1 H2 0.96(5) yes C1 H3 1.03(5) yes