#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/02/2100228.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_2100228 loop_ _publ_author_name 'Oswald, Iain D. H.' 'Motherwell, W. D. Samuel' 'Parsons, Simon' _publ_section_title ; Formation of quinol co-crystals with hydrogen-bond acceptors ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 46 _journal_page_last 57 _journal_volume 61 _journal_year 2005 _chemical_formula_moiety C6H6O2.C4H4N2 _chemical_formula_sum 'C10 H10 N2 O2' _chemical_formula_weight 190.20 _chemical_name_common Quinol:pyrazine _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' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.091(6) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 8.901(3) _cell_length_b 7.666(2) _cell_length_c 6.984(2) _cell_measurement_reflns_used 834 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 26.70 _cell_measurement_theta_min 2.29 _cell_volume 476.6(2) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997b)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997b)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.922 _diffrn_measured_fraction_theta_max 0.922 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method '\w scans' _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 0.0230 _diffrn_reflns_av_sigmaI/netI 0.0322 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 2873 _diffrn_reflns_theta_full 28.75 _diffrn_reflns_theta_max 28.75 _diffrn_reflns_theta_min 3.51 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.095 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.787 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.325 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Plate _exptl_crystal_F_000 200 _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.261 _refine_diff_density_min -0.296 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 68 _refine_ls_number_reflns 1141 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.067 _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0471 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.1051P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1078 _refine_ls_wR_factor_ref 0.1150 _reflns_number_gt 926 _reflns_number_total 1141 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ws5013.cif _[local]_cod_data_source_block 1 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 476.6(3) _cod_database_code 2100228 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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1A 0.71445(11) 0.46037(14) 0.14967(15) 0.0260(3) Uani d . 1 . . O C1A 0.85553(15) 0.47662(18) 0.0737(2) 0.0199(3) Uani d . 1 . . C C2A 0.94287(15) 0.61663(18) 0.1331(2) 0.0216(3) Uani d . 1 . . C H2A 0.9043 0.6967 0.2245 0.026 Uiso calc R 1 . . H C3A 1.08664(15) 0.64018(18) 0.05933(19) 0.0219(3) Uani d . 1 . . C H3A 1.1456 0.7366 0.1002 0.026 Uiso calc R 1 . . H N1S 0.57307(13) 0.15072(16) 0.05990(17) 0.0258(3) Uani d . 1 . . N C2S 0.62719(17) -0.0078(2) 0.0975(2) 0.0279(4) Uani d . 1 . . C H2S 0.7185 -0.0180 0.1671 0.033 Uiso calc R 1 . . H C3S 0.55474(16) -0.15751(19) 0.0385(2) 0.0259(4) Uani d . 1 . . C H3S 0.5971 -0.2679 0.0688 0.031 Uiso calc R 1 . . H H1A 0.670(2) 0.358(3) 0.117(3) 0.049(6) Uiso d . 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 O1A 0.0221(5) 0.0202(6) 0.0358(6) -0.0040(4) 0.0053(4) -0.0034(4) C1A 0.0204(7) 0.0179(7) 0.0215(6) 0.0003(5) -0.0016(5) 0.0031(5) C2A 0.0255(7) 0.0168(7) 0.0224(7) 0.0007(5) 0.0000(5) -0.0036(5) C3A 0.0236(7) 0.0163(7) 0.0256(7) -0.0037(5) -0.0035(5) -0.0016(5) N1S 0.0261(7) 0.0216(7) 0.0297(7) -0.0054(5) 0.0046(5) -0.0035(5) C2S 0.0245(7) 0.0293(9) 0.0297(8) -0.0009(6) -0.0023(6) -0.0013(6) C3S 0.0270(8) 0.0217(8) 0.0292(8) 0.0012(6) 0.0054(6) 0.0024(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1A C1A . 1.3696(17) ? O1A H1A . 0.91(2) ? C1A C2A . 1.3882(19) ? C1A C3A 3_765 1.390(2) ? C2A C3A . 1.392(2) ? C2A H2A . 0.9500 ? C3A C1A 3_765 1.390(2) ? C3A H3A . 0.9500 ? N1S C3S 3_655 1.3291(19) ? N1S C2S . 1.333(2) ? C2S C3S . 1.379(2) ? C2S H2S . 0.9500 ? C3S N1S 3_655 1.3291(19) ? C3S H3S . 0.9500 ? 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' N N 0.0061 0.0033 '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_site_symmetry_3 _geom_angle C1A O1A H1A . . 112.1(13) O1A C1A C2A . . 117.91(12) O1A C1A C3A . 3_765 122.76(12) C2A C1A C3A . 3_765 119.33(13) C1A C2A C3A . . 120.30(13) C1A C2A H2A . . 119.8 C3A C2A H2A . . 119.8 C1A C3A C2A 3_765 . 120.37(12) C1A C3A H3A 3_765 . 119.8 C2A C3A H3A . . 119.8 C3S N1S C2S 3_655 . 116.50(12) N1S C2S C3S . . 122.08(14) N1S C2S H2S . . 119.0 C3S C2S H2S . . 119.0 N1S C3S C2S 3_655 . 121.42(14) N1S C3S H3S 3_655 . 119.3 C2S C3S H3S . . 119.3