#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200623.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_2200623 loop_ _publ_author_name 'Jovanovic, Jovan' 'Sch\"urmann, Markus' 'Preut, Hans' 'Spiteller, Michael' _publ_section_title ; 1,3,1',3'-Tetrahydro-[2,2']biindenylidene ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1139 _journal_page_last o1140 _journal_volume 57 _journal_year 2001 _chemical_formula_sum 'C18 H16' _chemical_formula_weight 232.31 _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-97 _cell_angle_alpha 90.00 _cell_angle_beta 93.8964(19) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 7.5489(2) _cell_length_b 4.8968(2) _cell_length_c 17.0874(6) _cell_measurement_reflns_used 5614 _cell_measurement_temperature 291.0(10) _cell_measurement_theta_max 27.46 _cell_measurement_theta_min 4.78 _cell_volume 630.18(4) _computing_cell_refinement ; DENZO and SCALEPACK (Otwinowski & Minor, 1997) ; _computing_data_collection 'COLLECT (Nonius, 1998)' _computing_data_reduction ; DENZO and SCALEPACK (Otwinowski & Minor, 1997) ; _computing_molecular_graphics 'SHELXTL-Plus (Sheldrick, 1991)' _computing_publication_material ; SHELXL97, PARST95 (Nardelli, 1995), PLATON (Spek, 2001) ; _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 291.0(10) _diffrn_detector_area_resol_mean '19 vertical, 18 horizontal' _diffrn_measured_fraction_theta_full .992 _diffrn_measured_fraction_theta_max .992 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method ; 284 frames via \w-rotation (\D\w=1\%) with three sets at different \k-angles and two times 100 s per frame ; _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .029 _diffrn_reflns_av_sigmaI/netI .0509 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 5614 _diffrn_reflns_theta_full 27.46 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_theta_min 4.78 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu .069 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.224 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 248 _exptl_crystal_size_max .3 _exptl_crystal_size_mid .07 _exptl_crystal_size_min .07 _refine_diff_density_max .135 _refine_diff_density_min -.125 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref .904 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 82 _refine_ls_number_reflns 1439 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all .904 _refine_ls_R_factor_all .0687 _refine_ls_R_factor_gt .0380 _refine_ls_shift/su_max .000 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1009 _reflns_number_gt 896 _reflns_number_total 1439 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file cf6120.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_database_code 2200623 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_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 -.04106(14) .2312(2) .41503(6) .0462(3) Uani d . 1 C H1A -.1155 .0974 .4388 .055 Uiso calc R 1 H H1B -.1125 .3322 .3756 .055 Uiso calc R 1 H C2 .04381(13) .4218(2) .47638(6) .0400(3) Uani d . 1 C C3 .24464(13) .4048(2) .47513(6) .0444(3) Uani d . 1 C H3A .2943 .5792 .4610 .053 Uiso calc R 1 H H3B .2981 .3494 .5259 .053 Uiso calc R 1 H C4 .27381(14) .1926(2) .41388(6) .0420(3) Uani d . 1 C C5 .43312(16) .0915(2) .38983(7) .0533(3) Uani d . 1 C H5 .5406 .1561 .4125 .064 Uiso calc R 1 H C6 .43056(17) -.1065(3) .33175(7) .0578(4) Uani d . 1 C H6 .5368 -.1752 .3154 .069 Uiso calc R 1 H C7 .27106(17) -.2021(3) .29802(7) .0581(4) Uani d . 1 C H7 .2706 -.3350 .2591 .070 Uiso calc R 1 H C8 .11215(16) -.1020(2) .32161(6) .0513(3) Uani d . 1 C H8 .0050 -.1666 .2987 .062 Uiso calc R 1 H C9 .11386(14) .0955(2) .37976(6) .0417(3) Uani d . 1 C 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 .0433(6) .0463(7) .0485(6) .0002(5) -.0003(5) -.0018(5) C2 .0417(6) .0376(6) .0407(6) -.0013(4) .0024(4) .0027(5) C3 .0416(7) .0429(7) .0486(6) -.0022(5) .0019(5) -.0006(5) C4 .0428(7) .0383(6) .0455(6) .0001(5) .0069(5) .0033(5) C5 .0462(7) .0513(7) .0636(7) -.0026(5) .0121(6) .0008(6) C6 .0595(8) .0546(8) .0618(8) .0079(6) .0237(7) .0007(6) C7 .0743(10) .0530(8) .0479(7) .0067(6) .0108(7) -.0054(6) C8 .0576(8) .0497(8) .0460(6) .0013(5) -.0015(6) -.0036(6) C9 .0454(6) .0394(6) .0405(6) .0018(5) .0034(5) .0025(5) 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_site_symmetry_1 _geom_angle C9 C1 C2 . 104.22(9) C9 C1 H1A . 110.9 C2 C1 H1A . 110.9 C9 C1 H1B . 110.9 C2 C1 H1B . 110.9 H1A C1 H1B . 108.9 C2 C2 C1 3_566 125.06(12) C2 C2 C3 3_566 125.53(12) C1 C2 C3 . 109.41(9) C4 C3 C2 . 103.97(8) C4 C3 H3A . 111.0 C2 C3 H3A . 111.0 C4 C3 H3B . 111.0 C2 C3 H3B . 111.0 H3A C3 H3B . 109.0 C5 C4 C9 . 119.99(11) C5 C4 C3 . 128.61(10) C9 C4 C3 . 111.41(9) C6 C5 C4 . 119.39(11) C6 C5 H5 . 120.3 C4 C5 H5 . 120.3 C7 C6 C5 . 120.34(11) C7 C6 H6 . 119.8 C5 C6 H6 . 119.8 C6 C7 C8 . 120.53(12) C6 C7 H7 . 119.7 C8 C7 H7 . 119.7 C7 C8 C9 . 119.40(11) C7 C8 H8 . 120.3 C9 C8 H8 . 120.3 C8 C9 C4 . 120.35(10) C8 C9 C1 . 128.69(10) C4 C9 C1 . 110.96(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance C1 C9 . 1.5060(15) C1 C2 . 1.5129(16) C1 H1A . .970 C1 H1B . .970 C2 C2 3_566 1.322(2) C2 C3 . 1.5199(14) C3 C4 . 1.5016(15) C3 H3A . .970 C3 H3B . .970 C4 C5 . 1.3883(15) C4 C9 . 1.3886(15) C5 C6 . 1.3867(16) C5 H5 . .930 C6 C7 . 1.3808(17) C6 H6 . .930 C7 C8 . 1.3810(15) C7 H7 . .930 C8 C9 . 1.3862(16) C8 H8 . .930 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_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion C9 C1 C2 C2 . 3_566 -178.14(14) C9 C1 C2 C3 . . 1.83(11) C2 C2 C3 C4 3_566 . 177.91(14) C1 C2 C3 C4 . . -2.07(11) C2 C3 C4 C5 . . -178.46(11) C2 C3 C4 C9 . . 1.54(12) C9 C4 C5 C6 . . -.08(17) C3 C4 C5 C6 . . 179.92(11) C4 C5 C6 C7 . . .10(18) C5 C6 C7 C8 . . .02(19) C6 C7 C8 C9 . . -.15(19) C7 C8 C9 C4 . . .17(18) C7 C8 C9 C1 . . -179.38(11) C5 C4 C9 C8 . . -.06(17) C3 C4 C9 C8 . . 179.94(10) C5 C4 C9 C1 . . 179.57(9) C3 C4 C9 C1 . . -.44(13) C2 C1 C9 C8 . . 178.71(11) C2 C1 C9 C4 . . -.88(12)