#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2204051.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_2204051 loop_ _publ_author_name 'Rodr\'iguez-Cuamatzi, Patricia' 'Vargas-D\'az, Gabriela' 'Maris, Thierry' 'Wuest, James D.' 'H\"opfl, Herbert' _publ_section_title ; 1,4-Phenylenediboronic acid ; _journal_issue 8 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o1315 _journal_page_last o1317 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac 'C6 H8 B2 O4' _chemical_formula_moiety 'C6 H8 B2 O4' _chemical_formula_sum 'C6 H8 B2 O4' _chemical_formula_weight 165.74 _chemical_name_common '1,4-phenylenediboronic acid' _chemical_name_systematic ; 1,4-phenylenediboronic acid ; _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 104.429(10) _cell_angle_beta 97.886(9) _cell_angle_gamma 93.797(10) _cell_formula_units_Z 1 _cell_length_a 4.989(3) _cell_length_b 5.305(3) _cell_length_c 7.368(4) _cell_measurement_reflns_used 1056 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.30 _cell_measurement_theta_min 3.99 _cell_volume 186.05(19) _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_collection 'SMART (Bruker, 2000)' _computing_data_reduction SAINT _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'SHELXTL (Bruker, 2000) ' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker SMART CCD' _diffrn_measurement_method '\f and \w' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0356 _diffrn_reflns_av_sigmaI/netI 0.0411 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 1948 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_theta_min 2.89 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.117 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.479 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 86 _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.39 _exptl_crystal_size_min 0.21 _refine_diff_density_max 0.200 _refine_diff_density_min -0.226 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.213 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 61 _refine_ls_number_reflns 728 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.211 _refine_ls_R_factor_all 0.0529 _refine_ls_R_factor_gt 0.0500 _refine_ls_shift/su_max 0.015 _refine_ls_shift/su_mean 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0588P)^2^+0.0474P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1322 _refine_ls_wR_factor_ref 0.1346 _reflns_number_gt 678 _reflns_number_total 728 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file lh6237.cif _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2204051 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol B1 0.5089(4) 0.2811(4) 0.6978(3) 0.0326(5) Uani d . 1 B O1 0.7500(3) 0.3719(3) 0.6621(2) 0.0469(5) Uani d D 1 O H10 0.724(6) 0.462(4) 0.584(3) 0.070 Uiso d D 1 H O2 0.2790(3) 0.3196(3) 0.59002(18) 0.0404(5) Uani d D 1 O H20 0.133(3) 0.282(5) 0.627(3) 0.061 Uiso d D 1 H C1 0.5028(3) 0.1325(3) 0.8561(2) 0.0314(5) Uani d . 1 C C2 0.2858(4) -0.0455(4) 0.8539(3) 0.0372(5) Uani d . 1 C H2 0.1390 -0.0782 0.7557 0.045 Uiso calc R 1 H C3 0.7174(4) 0.1757(4) 1.0057(3) 0.0366(5) Uani d . 1 C H3 0.8660 0.2945 1.0113 0.044 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 B1 0.0341(11) 0.0395(11) 0.0315(10) 0.0064(8) 0.0075(8) 0.0209(8) O1 0.0311(8) 0.0718(10) 0.0567(9) 0.0071(6) 0.0094(6) 0.0500(8) O2 0.0297(7) 0.0607(9) 0.0437(8) 0.0042(6) 0.0064(6) 0.0373(7) C1 0.0322(10) 0.0371(10) 0.0325(10) 0.0073(7) 0.0086(7) 0.0203(7) C2 0.0334(9) 0.0478(11) 0.0350(10) -0.0011(8) -0.0028(7) 0.0249(8) C3 0.0320(9) 0.0447(11) 0.0394(10) -0.0038(7) 0.0030(8) 0.0258(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 O1 B1 O2 . 117.70(15) O1 B1 C1 . 119.67(16) O2 B1 C1 . 122.62(16) B1 O1 H10 . 110(2) B1 O2 H20 . 114.9(17) C2 C1 C3 . 117.33(15) C2 C1 B1 . 121.92(16) C3 C1 B1 . 120.74(17) C3 C2 C1 2_657 121.44(17) C3 C2 H2 2_657 119.3 C1 C2 H2 . 119.3 C2 C3 C1 2_657 121.23(17) C2 C3 H3 2_657 119.4 C1 C3 H3 . 119.4 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance B1 O1 . 1.349(3) B1 O2 . 1.360(2) B1 C1 . 1.564(2) O1 H10 . 0.84(2) O2 H20 . 0.841(17) C1 C2 . 1.384(3) C1 C3 . 1.390(3) C2 C3 2_657 1.381(3) C2 H2 . 0.9300 C3 H3 . 0.9300 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O1 H10 O2 2_666 0.84(2) 1.93(2) 2.761(2) 172(3) O2 H20 O1 1_455 0.841(17) 2.036(14) 2.781(2) 148(2) 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_4 _geom_torsion O1 B1 C1 C2 . -155.2(2) O2 B1 C1 C2 . 23.5(3) O1 B1 C1 C3 . 24.9(3) O2 B1 C1 C3 . -156.33(19) C3 C1 C2 C3 2_657 -0.2(3) B1 C1 C2 C3 2_657 179.96(16) C2 C1 C3 C2 2_657 0.2(3) B1 C1 C3 C2 2_657 -179.96(16)