#------------------------------------------------------------------------------ #$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010683.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_2010683 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_paper_doi 10.1107/S0108270199013839 _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 7.2242(2) _cell_length_b 26.5957(9) _cell_length_c 6.0118(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 103(3) _cell_measurement_theta_max 47.82 _cell_measurement_theta_min 44.07 _cell_volume 1155.06(6) _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 103(3) _diffrn_measured_fraction_theta_full .498 _diffrn_measured_fraction_theta_max .498 _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 .0341 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 713 _diffrn_reflns_reduction_process ; ? ; _diffrn_reflns_theta_full 73.92 _diffrn_reflns_theta_max 73.92 _diffrn_reflns_theta_min 3.32 _diffrn_standards_decay_% 2.2 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 8.68 _exptl_absorpt_correction_T_max .581 _exptl_absorpt_correction_T_min .349 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(PLATON; Spek, 1998)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.955 _exptl_crystal_density_meas ? _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 .620 _refine_diff_density_min -.329 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack .00(4) _refine_ls_extinction_coef .00057(8) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.157 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 91 _refine_ls_number_reflns 649 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.156 _refine_ls_R_factor_all .0204 _refine_ls_R_factor_gt .0191 _refine_ls_shift/su_max .000 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0211P)^2^+0.5575P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0533 _reflns_number_gt 630 _reflns_number_total 649 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file sk1339.cif _[local]_cod_data_source_block II _[local]_cod_cif_authors_sg_Hall 'C 2 -2yc' _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'Not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0211P)^2^+0.5575P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0211P)^2^+0.5575P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2010683 _cod_database_fobs_code 2010683 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_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 .0281(2) .0137(2) .0313(2) .00110(10) -.0001(3) -.0032(2) O .0300(17) .028(2) .0082(16) .0067(14) .0000 .0000 C1 .0105(18) .015(2) .009(3) .0034(14) .0000 .0000 C2 .0079(11) .0167(15) .0117(14) .0021(11) -.0023(10) .0018(13) C3 .0084(12) .0153(12) .0117(15) .0015(11) -.0007(11) .0031(11) C4 .0116(11) .0156(11) .0107(16) .0020(9) .0013(12) .0000(15) C5 .0126(13) .0133(15) .0202(19) .0010(10) -.0036(11) .0013(14) C6 .0141(12) .0184(14) .0202(15) -.0001(12) -.0006(13) .0055(13) C7 .0133(14) .0217(16) .0108(16) .0022(13) .0017(10) .0045(11) 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 .27716(4) .043330(10) .44883(10) .02440(10) Uani 1.000 Br O .25000 .25000 1.1119(7) .0221(10) Uani 1.000 O C1 .25000 .25000 .9079(8) .0115(13) Uani 1.000 C C2 .2474(4) .20127(12) .7862(5) .0121(8) Uani 1.000 C C3 .3249(4) .19550(11) .5750(4) .0118(8) Uani 1.000 C C4 .3352(4) .14839(10) .4761(5) .0126(7) Uani 1.000 C C5 .2638(4) .10675(13) .5886(6) .0154(9) Uani 1.000 C C6 .1842(5) .11163(12) .7985(5) .0176(8) Uani 1.000 C C7 .1774(5) .15871(14) .8967(4) .0153(9) Uani 1.000 C H3 .364(5) .2224(12) .506(6) .014(9) Uiso 1.000 H H4 .380(7) .1439(14) .329(7) .031(12) Uiso 1.000 H H6 .140(7) .0844(16) .860(7) .035(12) Uiso 1.000 H H7 .129(6) .1615(16) 1.042(6) .019(11) Uiso 1.000 H 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 5 -11 2 2 2 -2 1 9 1 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 . 119.4(2) no O C1 C2 6_555 119.4(2) no C2 C1 C2 6_555 121.1(4) no C1 C2 C3 . 122.5(3) no C1 C2 C7 . 118.2(3) no C3 C2 C7 . 119.0(3) no C2 C3 C4 . 120.7(3) no C3 C4 C5 . 119.2(3) no Br C5 C4 . 118.3(2) no Br C5 C6 . 120.5(3) no C4 C5 C6 . 121.2(3) no C5 C6 C7 . 119.0(3) no C2 C7 C6 . 120.9(3) no C2 C3 H3 . 118(2) no C4 C3 H3 . 121(2) no C3 C4 H4 . 122(2) no C5 C4 H4 . 119(2) no C5 C6 H6 . 117(3) no C7 C6 H6 . 124(3) no C2 C7 H7 . 120(3) no C6 C7 H7 . 119(3) no 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 . . 1.226(6) no C1 C2 . . 1.488(4) no C2 C3 . . 1.396(4) no C2 C7 . . 1.407(5) no C3 C4 . . 1.389(4) no C4 C5 . . 1.396(4) no C5 C6 . . 1.393(5) no C6 C7 . . 1.385(5) no C3 H3 . . .87(3) no C4 H4 . . .95(4) no C6 H6 . . .87(4) no C7 H7 . . .94(4) 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 . -151.5(2) no O C1 C2 C7 . 23.3(3) no C2 C1 C2 C3 6_555 28.5(3) no C2 C1 C2 C7 6_555 -156.7(3) no C1 C2 C3 C4 . 173.9(3) no C7 C2 C3 C4 . -.8(4) no C1 C2 C7 C6 . -175.1(3) no C3 C2 C7 C6 . -.2(5) no C2 C3 C4 C5 . 1.2(4) no C3 C4 C5 Br . 179.3(2) no C3 C4 C5 C6 . -.6(5) no Br C5 C6 C7 . 179.7(3) no C4 C5 C6 C7 . -.4(5) no C5 C6 C7 C2 . .8(5) no