#------------------------------------------------------------------------------ #$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/81/2008104.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_2008104 loop_ _publ_author_name 'Frenzen, Gerlinde' 'Sippel, Heike' 'Coelhan, Mehmet' _publ_section_title ; The relative configuration of a stereoisomer of 1,2,5,6,9,10-hexachlorodecane ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first IUC9800079 _journal_paper_doi 10.1107/S0108270199099965 _journal_volume 55 _journal_year 1999 _chemical_formula_sum 'C10 H16 Cl6' _chemical_formula_weight 348.93 _chemical_name_systematic ; (2SR,5RR,6RR,9SR)-1,2,5,6,9,10-hexachlorodecane ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 90.26(5) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.794(3) _cell_length_b 5.054(2) _cell_length_c 27.143(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 193(2) _cell_measurement_theta_max 19 _cell_measurement_theta_min 15 _cell_volume 1480.7(9) _computing_cell_refinement 'CAD-4 EXPRESS' _computing_data_collection 'CAD-4 EXPRESS (Enraf-Nonius, 1994)' _computing_data_reduction 'XCAD4 (Harms, 1993)' _computing_molecular_graphics 'ZORTEP (Zsolnai, 1993)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 193(2) _diffrn_measured_fraction_theta_full 0.338 _diffrn_measured_fraction_theta_max 0.338 _diffrn_measurement_device_type 'Enraf--Nonius CAD-4' _diffrn_measurement_method \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 0.058 _diffrn_reflns_av_sigmaI/netI 0.0489 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 1708 _diffrn_reflns_theta_full 24.93 _diffrn_reflns_theta_max 24.93 _diffrn_reflns_theta_min 1.50 _diffrn_standards_decay_% 8 _diffrn_standards_interval_time 120 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 1.133 _exptl_absorpt_correction_T_max 0.902 _exptl_absorpt_correction_T_min 0.531 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details '(SHELX76; Sheldrick, 1976)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.565 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 712 _exptl_crystal_size_max 0.88 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.486 _refine_diff_density_min -0.416 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 73 _refine_ls_number_reflns 980 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.062 _refine_ls_R_factor_all 0.068 _refine_ls_R_factor_gt 0.051 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0978P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.146 _reflns_number_gt 770 _reflns_number_total 980 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file qa0048.cif _[local]_cod_data_source_block qa0048 _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0978P)^2^] 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^)+(0.0978P)^2^] 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 2008104 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 Cl1 0.18706(11) 1.0143(2) 0.04894(5) 0.0326(5) Uani d . 1 . . Cl Cl2 -0.10270(11) 0.9922(2) 0.09060(5) 0.0307(5) Uani d . 1 . . Cl Cl5 0.14413(10) 0.3041(2) 0.22871(4) 0.0298(5) Uani d . 1 . . Cl C1 0.0850(4) 0.7376(9) 0.04343(17) 0.0267(12) Uani d . 1 . . C H1A 0.0340 0.7585 0.0132 0.032 Uiso calc R 1 . . H H1B 0.1347 0.5743 0.0398 0.032 Uiso calc R 1 . . H C2 0.0000(4) 0.7079(9) 0.08737(16) 0.0264(12) Uani d . 1 . . C H2 -0.0528 0.5483 0.0814 0.032 Uiso calc R 1 . . H C3 0.0652(4) 0.6682(9) 0.13592(16) 0.0263(12) Uani d . 1 . . C H3A 0.1133 0.8298 0.1438 0.032 Uiso calc R 1 . . H H3B 0.1247 0.5202 0.1326 0.032 Uiso calc R 1 . . H C4 -0.0228(4) 0.6083(10) 0.17887(16) 0.0267(12) Uani d . 1 . . C H4A -0.0858 0.7502 0.1809 0.032 Uiso calc R 1 . . H H4B -0.0666 0.4399 0.1721 0.032 Uiso calc R 1 . . H C5 0.0430(4) 0.5875(9) 0.22727(16) 0.0228(11) Uani d . 1 . . C H5 0.0970 0.7475 0.2302 0.027 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 Cl1 0.0295(8) 0.0311(8) 0.0371(8) -0.0052(5) 0.0006(6) 0.0049(5) Cl2 0.0273(8) 0.0294(7) 0.0354(8) 0.0053(5) -0.0022(6) 0.0027(5) Cl5 0.0271(7) 0.0288(7) 0.0335(7) 0.0077(5) -0.0021(6) -0.0001(5) C1 0.030(3) 0.023(2) 0.027(3) 0.000(2) -0.001(2) 0.000(2) C2 0.031(3) 0.021(2) 0.028(3) 0.002(2) -0.006(2) 0.000(2) C3 0.027(3) 0.030(3) 0.022(2) -0.002(2) -0.001(2) 0.003(2) C4 0.023(2) 0.031(3) 0.026(3) 0.003(2) -0.007(2) 0.002(2) C5 0.028(3) 0.017(2) 0.023(2) -0.001(2) -0.003(2) 0.0002(19) 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' Cl Cl 0.1484 0.1585 '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 C2 C1 Cl1 . . 112.8(3) C3 C2 C1 . . 114.8(4) C3 C2 Cl2 . . 110.3(3) C1 C2 Cl2 . . 109.3(3) C2 C3 C4 . . 113.7(4) C5 C4 C3 . . 112.8(4) C4 C5 C5 . 2 114.6(4) C4 C5 Cl5 . . 111.1(3) C5 C5 Cl5 2 . 110.4(2) 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 Cl1 C1 . 1.786(5) ? Cl2 C2 . 1.817(5) ? Cl5 C5 . 1.801(4) ? C1 C2 . 1.515(7) ? C2 C3 . 1.505(5) ? C3 C4 . 1.538(7) ? C4 C5 . 1.494(5) ? C5 C5 2 1.547(9) ?