#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200864.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_2200864 loop_ _publ_author_name 'Bond, Andrew D.' 'Davies, John E.' _publ_section_title ; \a-Methylstyrene ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o331 _journal_page_last o333 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac 'C9 H10' _chemical_formula_moiety 'C9 H10' _chemical_formula_sum 'C9 H10' _chemical_formula_weight 118.17 _chemical_melting_point 250 _chemical_name_common \a-methylstyrene _chemical_name_systematic isopropenylbenzene _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 93.230(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 5.7950(10) _cell_length_b 7.8290(10) _cell_length_c 15.8200(10) _cell_measurement_reflns_used 2680 _cell_measurement_temperature 180(2) _cell_measurement_theta_max 22.46 _cell_measurement_theta_min 1.00 _cell_volume 716.60(16) _computing_cell_refinement 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 1998)' _computing_data_reduction ; HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997) ; _computing_molecular_graphics 'XP (Sheldrick, 1993) and CAMERON (Watkin et al., 1996)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR-92 (Altomare et al., 1994)' _diffrn_ambient_temperature 180(2) _diffrn_measured_fraction_theta_full .979 _diffrn_measured_fraction_theta_max .979 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method 'Thin-slice \w and \f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .7107 _diffrn_reflns_av_R_equivalents .0887 _diffrn_reflns_av_sigmaI/netI .0683 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 3208 _diffrn_reflns_theta_full 22.32 _diffrn_reflns_theta_max 22.32 _diffrn_reflns_theta_min 3.68 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu .061 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.095 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cylinder _exptl_crystal_F_000 256 _exptl_crystal_size_rad .15 _refine_diff_density_max .373 _refine_diff_density_min -.265 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.148 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 83 _refine_ls_number_reflns 895 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.148 _refine_ls_R_factor_all .1054 _refine_ls_R_factor_gt .0846 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.1448P)^2^+0.2267P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt .2271 _refine_ls_wR_factor_ref .2499 _reflns_number_gt 676 _reflns_number_total 895 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file cf6154.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_database_code 2200864 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol C1 .0133(5) .1575(3) .22612(18) .0411(10) Uani d . 1 C C2 .1594(5) .0765(4) .2865(2) .0529(11) Uani d . 1 C H2 .2931 .0192 .2690 .064 Uiso calc R 1 H C3 .1140(6) .0778(4) .3716(2) .0579(11) Uani d . 1 C H3 .2161 .0216 .4116 .070 Uiso calc R 1 H C4 -.0787(6) .1603(4) .3982(2) .0593(11) Uani d . 1 C H4 -.1095 .1618 .4565 .071 Uiso calc R 1 H C5 -.2261(6) .2404(4) .3398(2) .0563(11) Uani d . 1 C H5 -.3602 .2967 .3576 .068 Uiso calc R 1 H C6 -.1790(6) .2391(4) .2549(2) .0535(11) Uani d . 1 C H6 -.2817 .2960 .2153 .064 Uiso calc R 1 H C7 .0638(6) .1560(4) .1350(2) .0518(11) Uani d . 1 C C8 .2540(6) .0716(5) .1078(2) .0685(12) Uani d . 1 C H8A .2814 .0681 .0492 .082 Uiso calc R 1 H H8B .3581 .0167 .1477 .082 Uiso calc R 1 H C9 -.0938(7) .2390(5) .0749(2) .0731(13) Uani d . 1 C H9A -.0436 .2199 .0175 .110 Uiso calc R 1 H H9B -.0961 .3618 .0867 .110 Uiso calc R 1 H H9C -.2492 .1918 .0795 .110 Uiso calc R 1 H 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 .0422(19) .0306(16) .050(2) -.0042(12) -.0015(14) -.0005(12) C2 .048(2) .0472(18) .063(2) .0071(14) -.0020(16) -.0025(14) C3 .066(2) .055(2) .051(2) .0043(16) -.0110(17) .0051(15) C4 .075(3) .053(2) .050(2) -.0062(17) .0070(17) -.0032(15) C5 .050(2) .057(2) .062(2) .0041(15) .0075(17) -.0044(15) C6 .051(2) .0481(19) .060(2) .0013(14) -.0086(17) .0020(14) C7 .060(2) .0428(18) .052(2) -.0090(14) -.0020(16) -.0013(13) C8 .077(3) .070(2) .061(2) .0117(19) .0174(19) .0002(17) C9 .073(3) .093(3) .053(3) .001(2) -.0033(19) .0014(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 '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 C6 C1 C2 117.0(3) no C6 C1 C7 121.9(3) no C2 C1 C7 121.1(3) no C3 C2 C1 121.4(3) no C3 C2 H2 119.3 no C1 C2 H2 119.3 no C4 C3 C2 120.1(3) no C4 C3 H3 119.9 no C2 C3 H3 119.9 no C5 C4 C3 119.5(3) no C5 C4 H4 120.2 no C3 C4 H4 120.2 no C4 C5 C6 120.0(3) no C4 C5 H5 120.0 no C6 C5 H5 120.0 no C1 C6 C5 121.9(3) no C1 C6 H6 119.0 no C5 C6 H6 119.0 no C8 C7 C9 120.1(3) no C8 C7 C1 120.8(3) no C9 C7 C1 119.1(3) no C7 C8 H8A 120.0 no C7 C8 H8B 120.0 no H8A C8 H8B 120.0 no C7 C9 H9A 109.5 no C7 C9 H9B 109.5 no H9A C9 H9B 109.5 no C7 C9 H9C 109.5 no H9A C9 H9C 109.5 no H9B C9 H9C 109.5 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 C6 1.384(4) no C1 C2 1.393(4) no C1 C7 1.487(4) no C2 C3 1.386(5) no C2 H2 .950 no C3 C4 1.376(5) no C3 H3 .950 no C4 C5 1.374(5) no C4 H4 .950 no C5 C6 1.385(5) no C5 H5 .950 no C6 H6 .950 no C7 C8 1.375(5) no C7 C9 1.436(5) no C8 H8A .950 no C8 H8B .950 no C9 H9A .980 no C9 H9B .980 no C9 H9C .980 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag C6 C1 C2 C3 .0(4) no C7 C1 C2 C3 179.8(3) no C1 C2 C3 C4 -.1(5) no C2 C3 C4 C5 .4(5) no C3 C4 C5 C6 -.6(5) no C2 C1 C6 C5 -.3(4) no C7 C1 C6 C5 179.9(3) no C4 C5 C6 C1 .6(5) no C6 C1 C7 C8 -178.9(3) no C2 C1 C7 C8 1.3(4) no C6 C1 C7 C9 -1.2(4) no C2 C1 C7 C9 179.1(3) no