#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006187.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_2006187 loop_ _publ_author_name 'Clelland, I. C.' 'McNab, H.' 'Parsons, S.' _publ_section_title ; \a-Formylphenylacetonitrile in the Solid State at 220K ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 807 _journal_page_last 809 _journal_volume 53 _journal_year 1997 _chemical_formula_sum 'C9 H7 N O' _chemical_formula_weight 145.16 _chemical_melting_point .159E-157 _chemical_name_systematic ; ? ; _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' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 114.43(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.648(4) _cell_length_b 11.561(8) _cell_length_c 8.189(4) _cell_measurement_reflns_used 14 _cell_measurement_temperature 220.0(2) _cell_measurement_theta_max 30 _cell_measurement_theta_min 20 _cell_volume 745.4(8) _computing_cell_refinement DIF4 _computing_data_collection 'DIF4 (Stoe & Cie, 1990a)' _computing_data_reduction 'REDU4 (Stoe & Cie, 1990b)' _computing_molecular_graphics SHELXTL/PC _computing_publication_material SHELXTL/PC _computing_structure_refinement SHELXTL/PC _computing_structure_solution 'SHELXTL/PC (Sheldrick, 1995)' _diffrn_ambient_temperature 220.0(2) _diffrn_measurement_device ; Stoe Stadi-4 diffractometer equipped with an Oxford Cryosystems variable temperature device (Cosier & Glazer, 1986) ; _diffrn_measurement_method '\w-\q scans [width (1.32 + 0.15tan\q)\%]' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0196 _diffrn_reflns_av_sigmaI/netI 0.0200 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 2078 _diffrn_reflns_theta_max 60.01 _diffrn_reflns_theta_min 5.62 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.693 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.293 _exptl_crystal_density_meas 'Not measured' _exptl_crystal_description Tablet _exptl_crystal_F_000 304 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.16 _refine_diff_density_min -0.13 _refine_ls_extinction_coef 0.0095(15) _refine_ls_extinction_method SHELXL93 _refine_ls_goodness_of_fit_all 1.045 _refine_ls_goodness_of_fit_obs 1.096 _refine_ls_hydrogen_treatment ; H atoms: H2--H6 were placed in calculated positions, while H13 and H14 were located in a difference map. ; _refine_ls_matrix_type full _refine_ls_number_parameters 109 _refine_ls_number_reflns 1097 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.045 _refine_ls_restrained_S_obs 1.096 _refine_ls_R_factor_all 0.0454 _refine_ls_R_factor_obs 0.0359 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.1377P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.0976 _refine_ls_wR_factor_obs 0.0922 _reflns_number_observed 910 _reflns_number_total 1097 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file bm1136.cif _[local]_cod_data_source_block 1b _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'None' changed to 'none' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 745.4(7) _cod_database_code 2006187 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 C1 0.0312(9) 0.0318(9) 0.0278(8) 0.0039(7) 0.0120(7) -0.0024(6) C2 0.0341(10) 0.0344(10) 0.0340(9) 0.0006(8) 0.0111(8) 0.0021(7) C3 0.0330(10) 0.0435(10) 0.0414(9) -0.0043(8) 0.0124(8) -0.0047(8) C4 0.0329(10) 0.0581(12) 0.0316(9) 0.0040(9) 0.0080(7) -0.0051(8) C5 0.0446(11) 0.0497(12) 0.0314(9) 0.0105(9) 0.0097(8) 0.0087(8) C6 0.0402(10) 0.0370(10) 0.0362(9) 0.0001(8) 0.0132(8) 0.0034(7) C10 0.0324(9) 0.0276(9) 0.0306(8) 0.0014(7) 0.0130(7) -0.0007(7) C11 0.0295(9) 0.0334(10) 0.0384(9) -0.0014(8) 0.0087(8) -0.0008(8) N12 0.0369(9) 0.0401(10) 0.0592(10) 0.0015(8) 0.0071(8) 0.0093(8) C13 0.0371(10) 0.0326(10) 0.0334(9) 0.0021(8) 0.0097(8) -0.0030(7) O14 0.0369(7) 0.0390(8) 0.0462(7) -0.0019(6) 0.0040(6) -0.0035(6) 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 C1 0.0662(2) 0.37689(14) -0.1174(2) 0.0304(4) Uani d . 1 C C2 -0.0405(2) 0.28567(15) -0.1216(2) 0.0352(4) Uani d . 1 C H2 -0.0013(2) 0.22844(15) -0.0322(2) 0.042 Uiso calc R 1 H C3 -0.2037(2) 0.2779(2) -0.2557(2) 0.0403(5) Uani d . 1 C H3 -0.2737(2) 0.2154(2) -0.2570(2) 0.048 Uiso calc R 1 H C4 -0.2635(2) 0.3617(2) -0.3868(2) 0.0426(5) Uani d . 1 C H4 -0.3743(2) 0.3568(2) -0.4773(2) 0.051 Uiso calc R 1 H C5 -0.1593(2) 0.4528(2) -0.3840(2) 0.0439(5) Uani d . 1 C H5 -0.1998(2) 0.5103(2) -0.4729(2) 0.053 Uiso calc R 1 H C6 0.0041(2) 0.4603(2) -0.2519(2) 0.0387(4) Uani d . 1 C H6 0.0741(2) 0.5223(2) -0.2528(2) 0.046 Uiso calc R 1 H C10 0.2404(2) 0.38444(13) 0.0266(2) 0.0302(4) Uani d . 1 C C11 0.3158(2) 0.28120(15) 0.1224(2) 0.0355(4) Uani d . 1 C N12 0.3751(2) 0.19836(14) 0.1995(2) 0.0496(5) Uani d . 1 N C13 0.3324(2) 0.4813(2) 0.0758(2) 0.0360(4) Uani d . 1 C H13 0.3009(17) 0.5612(14) 0.0275(18) 0.016(3) Uiso d . 1 H O14 0.4910(2) 0.48186(11) 0.2010(2) 0.0451(4) Uani d . 1 O H14 0.532(4) 0.566(3) 0.223(4) 0.106(9) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 C6 118.0(2) n C2 C1 C10 120.62(14) n C6 C1 C10 121.4(2) n C3 C2 C1 121.1(2) n C4 C3 C2 120.2(2) n C3 C4 C5 119.4(2) n C4 C5 C6 120.7(2) n C5 C6 C1 120.7(2) n C13 C10 C11 117.1(2) y C13 C10 C1 124.87(15) y C11 C10 C1 118.05(14) y N12 C11 C10 179.4(2) y O14 C13 C10 122.1(2) y loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 1.393(2) n C1 C6 1.394(2) n C1 C10 1.483(2) y C2 C3 1.387(2) n C3 C4 1.378(3) n C4 C5 1.381(3) n C5 C6 1.382(3) n C10 C13 1.336(2) y C10 C11 1.429(2) y C11 N12 1.145(2) y C13 O14 1.330(2) y