#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010682.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_2010682 loop_ _publ_author_name 'Peri\'c, Berislav' 'Koji\'c-Prodi\'c, Biserka' _publ_section_title ; 4,4'-Dibromobenzophenone at 293 and 103K ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 211 _journal_page_last 212 _journal_volume 56 _journal_year 2000 _chemical_formula_moiety 'C13 H8 Br2 O' _chemical_formula_structural 'C13 H8 Br2 O' _chemical_formula_sum 'C13 H8 Br2 O' _chemical_formula_weight 339.99 _chemical_name_systematic ; 4,4'-dibromobenzophenone ; _space_group_IT_number 37 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'C 2 -2c' _symmetry_space_group_name_H-M 'C c c 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.3969(4) _cell_length_b 26.7030(9) _cell_length_c 6.0594(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 47.71 _cell_measurement_theta_min 43.90 _cell_volume 1196.85(10) _computing_cell_refinement 'CAD-4 EXPRESS and CELDIM routine' _computing_data_collection 'CAD-4 EXPRESS (Enraf-Nonius, 1992)' _computing_data_reduction 'HELENA (Spek, 1997)' _computing_molecular_graphics 'PLATON (Spek, 1998)' _computing_publication_material PLATON _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1996)' _diffrn_ambient_temperature 295(3) _diffrn_measured_fraction_theta_full .503 _diffrn_measured_fraction_theta_max .503 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4 diffractometer' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focused sealed tube' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents .0000 _diffrn_reflns_av_sigmaI/netI .0205 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 744 _diffrn_reflns_reduction_process ; ? ; _diffrn_reflns_theta_full 74.08 _diffrn_reflns_theta_max 74.08 _diffrn_reflns_theta_min 3.31 _diffrn_standards_decay_% .8 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 8.38 _exptl_absorpt_correction_T_max .591 _exptl_absorpt_correction_T_min .386 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(PLATON; Spek, 1998)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.887 _exptl_crystal_density_meas 'Not measured' _exptl_crystal_description prism _exptl_crystal_F_000 656 _exptl_crystal_size_max .18 _exptl_crystal_size_mid .138 _exptl_crystal_size_min .072 _refine_diff_density_max .244 _refine_diff_density_min -.251 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack -.02(4) _refine_ls_extinction_coef .00085(11) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 91 _refine_ls_number_reflns 679 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all .0342 _refine_ls_R_factor_gt .0223 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.3857P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_ref .0658 _reflns_number_gt 581 _reflns_number_total 679 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file sk1339.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_Hall 'C 2 -2yc' _cod_database_code 2010682 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z -x,y,1/2+z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2-y,z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2+z 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_occupancy _atom_site_type_symbol Br .27572(7) .044570(10) .60433(10) .0835(2) Uani 1.000 Br O .25000 .25000 1.2615(7) .0706(18) Uani 1.000 O C1 .25000 .25000 1.0600(8) .0447(16) Uani 1.000 C C2 .2476(4) .20123(14) .9414(6) .0404(10) Uani 1.000 C C3 .3244(4) .19552(12) .7313(5) .0380(9) Uani 1.000 C C4 .3341(5) .14898(12) .6338(7) .0443(10) Uani 1.000 C C5 .2629(5) .10770(14) .7433(7) .0495(11) Uani 1.000 C C6 .1862(6) .11297(16) .9492(8) .0563(12) Uani 1.000 C C7 .1792(5) .15910(17) 1.0471(6) .0502(11) Uani 1.000 C H3 .366(4) .2235(12) .665(6) .038(9) Uiso 1.000 H H4 .382(6) .1440(13) .489(7) .050(11) Uiso 1.000 H H6 .141(6) .0841(16) 1.009(8) .069(13) Uiso 1.000 H H7 .124(5) .1630(15) 1.192(6) .047(11) Uiso 1.000 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 Br .1008(4) .0463(3) .1034(4) .0032(2) -.0013(6) -.0070(3) O .104(4) .078(3) .0298(18) .022(3) .0000 .0000 C1 .044(2) .055(3) .035(3) .0102(19) .0000 .0000 C2 .0340(15) .054(2) .0331(17) .0063(13) .0017(13) .0052(13) C3 .0389(15) .0455(16) .0295(15) .0015(13) .0013(14) .0060(13) C4 .0467(17) .0488(15) .0374(18) .0036(12) .0034(17) .0009(18) C5 .0503(19) .0423(17) .056(2) .0051(14) -.0059(18) .0006(18) C6 .055(2) .054(2) .060(2) -.0052(16) .007(2) .0173(18) C7 .0407(18) .071(2) .039(2) .0031(17) .0074(14) .0142(16) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Br C5 . . 1.887(4) no O C1 . . 1.221(6) no C1 C2 . . 1.488(4) no C2 C3 . . 1.402(5) no C2 C7 . . 1.390(6) no C3 C4 . . 1.378(5) no C4 C5 . . 1.390(5) no C5 C6 . . 1.378(6) no C6 C7 . . 1.368(6) no C3 H3 . . .90(3) no C4 H4 . . .96(4) no C6 H6 . . .92(4) no C7 H7 . . .97(4) no loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -.6763 1.2805 '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' C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 7 -1 0 2 -24 0 1 -9 5 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O C1 C2 . 118.9(2) no O C1 C2 6_555 118.9(2) no C2 C1 C2 6_555 122.2(4) no C1 C2 C3 . 121.9(3) no C1 C2 C7 . 119.4(3) no C3 C2 C7 . 118.5(3) no C2 C3 C4 . 120.6(3) no C3 C4 C5 . 119.4(4) no Br C5 C4 . 118.4(3) no Br C5 C6 . 121.1(3) no C4 C5 C6 . 120.5(4) no C5 C6 C7 . 120.0(4) no C2 C7 C6 . 121.0(4) no C2 C3 H3 . 117(2) no C4 C3 H3 . 123(2) no C3 C4 H4 . 123(2) no C5 C4 H4 . 118(2) no C5 C6 H6 . 115(3) no C7 C6 H6 . 125(3) no C2 C7 H7 . 119(2) no C6 C7 H7 . 120(2) 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_site_symmetry_1 _geom_torsion _geom_torsion_publ_flag O C1 C2 C3 . -151.4(2) no O C1 C2 C7 . 23.9(3) no C2 C1 C2 C3 6_555 28.6(4) no C2 C1 C2 C7 6_555 -156.1(3) no C1 C2 C3 C4 . 174.3(3) no C7 C2 C3 C4 . -1.0(5) no C1 C2 C7 C6 . -175.4(3) no C3 C2 C7 C6 . .0(5) no C2 C3 C4 C5 . 1.6(5) no C3 C4 C5 Br . 179.3(3) no C3 C4 C5 C6 . -1.2(6) no Br C5 C6 C7 . 179.7(3) no C4 C5 C6 C7 . .2(6) no C5 C6 C7 C2 . .4(6) no _cod_database_fobs_code 2010682