#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/84/2008440.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_2008440 loop_ _publ_author_name 'Tomlin, David W.' 'Cooper, Thomas M.' 'Zelmon, David E.' 'Gebeyehu, Zewdu' 'Hughes, John M.' _publ_section_title ; Cadmium isopropylxanthate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 717 _journal_page_last 719 _journal_paper_doi 10.1107/S010827019801823X _journal_volume 55 _journal_year 1999 _chemical_formula_iupac '[Cd (C4 H7 O S2)2]' _chemical_formula_moiety 'C8 H14 Cd O2 S4' _chemical_formula_sum 'C8 H14 Cd O2 S4' _chemical_formula_weight 382.86 _chemical_name_common ; cadmium isopropylxanthate ; _chemical_name_systematic ; cadmium(II) bis-(O-isopropyldithiocarbonate) ; _space_group_IT_number 41 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'A 2 -2ab' _symmetry_space_group_name_H-M 'A b a 2' _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_length_a 20.652(2) _cell_length_b 8.8934(6) _cell_length_c 7.5917(5) _cell_measurement_reflns_used 25 _cell_measurement_temperature 297 _cell_measurement_theta_max 27 _cell_measurement_theta_min 19 _cell_volume 1394.34(19) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf Nonius, 1989)' _computing_data_reduction 'SDP for Windows (Frenz, 1998)' _computing_molecular_graphics 'Xtal3.4 (Hall et al., 1995) ORTEP' _computing_publication_material 'SDP for Windows' _computing_structure_refinement 'SDP for Windows' _computing_structure_solution 'SHELXS86 (Sheldrick, 1985) as implemented in SDP for Windows' _diffrn_ambient_temperature 273 _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.012 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 3485 _diffrn_reflns_theta_max 30 _diffrn_reflns_theta_min 0 _diffrn_standards_decay_% 1.2 _diffrn_standards_interval_time 240 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 2.14 _exptl_absorpt_correction_T_max 0.65 _exptl_absorpt_correction_T_min 0.55 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '\y scan (SDP/PDP; Enraf-Nonius, 1985)' _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.822 _exptl_crystal_density_method 'not measured' _exptl_crystal_description parallelpiped _exptl_crystal_F_000 760.0 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.73 _refine_diff_density_min -0.80 _refine_ls_extinction_coef 4.5E-7(1) _refine_ls_extinction_method 'secondary Zachariasen (1967)' _refine_ls_goodness_of_fit_all 1.27 _refine_ls_goodness_of_fit_obs 1.27 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 70 _refine_ls_number_reflns 2012 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.025 _refine_ls_R_factor_obs .025 _refine_ls_shift/esd_mean 0.008 _refine_ls_shift/su_max 0.050 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = (4F~o~^2^)/[\s^2^(F~o~^2^)]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs .034 _reflns_number_observed 1903 _reflns_number_total 2012 _reflns_observed_criterion I>2\s(I) _cod_data_source_file bk1413.cif _cod_data_source_block BK1413 _cod_depositor_comments ; The following automatic conversions were performed: '_geom_angle_publ_flag' value 'YES' changed to 'yes' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times). '_geom_angle_publ_flag' value 'NO' changed to 'no' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = (4F~o~^2^)/[\s^2^(F~o~^2^)]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = (4F~o~^2^)/[\s^2^(F~o~^2^)]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1394.3(2) _cod_database_code 2008440 _cod_database_fobs_code 2008440 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,+z 1/2-x,1/2+y,+z 1/2+x,1/2-y,+z +x,1/2+y,1/2+z -x,1/2-y,1/2+z 1/2-x,+y,1/2+z 1/2+x,-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 _atom_site_aniso_type_symbol Cd .03587(9) .02785(8) .02949(8) -.00158(8) .0000000 .0000000 Cd S1 .0400(2) .0312(2) .0347(3) -.0123(2) .0110(2) -.0111(2) S S2 .0391(3) .0354(2) .0509(3) -.0122(3) .0106(3) -.0223(3) S O1 .0430(10) .0354(9) .0425(9) -.0136(7) .0166(7) -.0154(9) O C1 .0330(10) .0253(9) .0300(10) -.0019(9) .0025(8) -.0040(9) C C2 .0360(10) .0460(10) .0460(10) -.0139(9) .0120(10) -.0100(10) C C3 .0400(10) .066(2) .054(2) -.0020(10) .0030(10) -.005(2) C C4 .059(2) .071(2) .099(3) -.003(2) .011(2) .040(2) C 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 Cd .5 .5 .2300 .03054(6) Uani .50 Cd S1 .48845(3) .29468(8) -.00900(10) .0311(2) Uani 1.00 S S2 .39918(4) .54239(9) .41420(10) .0339(2) Uani 1.00 S O1 .38280(10) .2498(2) .1585(2) .0360(7) Uani 1.00 O C1 .42040(10) .1972(3) .0315(3) .0283(7) Uani 1.00 C C2 .32580(10) .1655(3) .2226(4) .0387(9) Uani 1.00 C C3 .2731(2) .2818(4) .2498(5) .0520(10) Uani 1.00 C C4 .3446(2) .0849(5) .3852(7) .092(2) Uani 1.00 C H2A .3139 .2179 .1200 .0558 Uiso 1.00 H H3A .2637 .3295 .1407 .0708 Uiso 1.00 H H3B .2870 .3555 .3325 .0708 Uiso 1.00 H H3C .2349 .2344 .2930 .0708 Uiso 1.00 H H4A .3160 .0027 .4044 .1003 Uiso 1.00 H H4B .3876 .0491 .3745 .1003 Uiso 1.00 H H4C .3420 .1518 .4836 .1003 Uiso 1.00 H loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cd 0.0000 0.0000 'International Tables Vol IV Table 2.2A' S 0.0000 0.0000 'International Tables Vol IV Table 2.2A' O 0.0000 0.0000 'International Tables Vol IV Table 2.2A' C 0.0000 0.0000 'International Tables Vol IV Table 2.2A' H 0.0000 0.0000 'International Tables Vol IV Table 2.2A' 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 _geom_angle_publ_flag S1 Cd S1 . 2_665 90.86(2) yes S1 Cd S2 . . 114.60(2) yes S1 Cd S2 . 2_665 110.96(2) yes S1 Cd S2 2_665 . 110.96(2) yes S1 Cd S2 2_665 2_665 114.60(2) yes S2 Cd S2 . 2_665 113.07(3) yes Cd S1 C1 . . 108.30(10) yes Cd S2 C1 . 5_555 101.40(10) yes C1 O1 C2 . . 121.9(2) no S1 C1 S2 . 5_544 122.60(10) no S1 C1 O1 . . 116.2(2) no S2 C1 O1 5_544 . 121.2(2) no O1 C2 C3 . . 105.7(2) no O1 C2 C4 . . 108.1(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 Cd S1 . . 2.5850(10) yes Cd S1 . 2_665 2.5850(10) no Cd S2 . . 2.5360(10) yes Cd S2 . 2_665 2.5360(10) no S1 C1 . . 1.680(3) yes S2 C1 . 5_555 1.697(3) no O1 C1 . . 1.323(3) yes O1 C2 . . 1.479(3) yes C2 C3 . . 1.515(5) no C2 C4 . . 1.480(6) no