#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010607.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_2010607 loop_ _publ_author_name 'Mostafa, Golam' 'Mondal, Arunendu' 'Laskar, Inamur R.' 'Welch, A. J.' 'Chaudhuri, N. Ray' _publ_section_title ; A three-dimensional network of cadmium ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 146 _journal_page_last 148 _journal_paper_doi 10.1107/S010827019901269X _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Cd3 (N1 C1 S1)6 (C5 H15 N3)2], H2 O1' _chemical_formula_moiety 'C16 H32 Cd3 N12 O S6' _chemical_formula_sum 'C16 H32 Cd3 N12 O S6' _chemical_formula_weight 938.10 _chemical_name_systematic ; poly[Bis((2-aminomethyl)methylamine)(\m-hexathiocyanato) triccadmium(II) 1.0 water solvate ; _space_group_IT_number 205 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P a -3' _audit_creation_method SHELXL-93 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.0766(9) _cell_length_b 15.0766(9) _cell_length_c 15.0766(9) _cell_measurement_reflns_used 27 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 12.48 _cell_measurement_theta_min 5.06 _cell_volume 3427.0(4) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1995)' _computing_data_reduction 'SHELXTL (Sheldrick, 1995)' _computing_molecular_graphics 'ZORTEP (Zsolnai, 1995)' _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .891 _diffrn_measured_fraction_theta_max .891 _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .038 _diffrn_reflns_av_sigmaI/netI .0808 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_number 4244 _diffrn_reflns_theta_full 24.98 _diffrn_reflns_theta_max 24.98 _diffrn_reflns_theta_min 1.35 _diffrn_standards_decay_% 3.43 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 2.241 _exptl_absorpt_correction_T_max .498 _exptl_absorpt_correction_T_min .450 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.818 _exptl_crystal_density_method 'not measured' _exptl_crystal_description octahedron _exptl_crystal_F_000 1840 _exptl_crystal_size_max .64 _exptl_crystal_size_mid .48 _exptl_crystal_size_min .46 _refine_diff_density_max .733 _refine_diff_density_min -.659 _refine_ls_extinction_coef .0046(5) _refine_ls_extinction_method SHELXL93 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type fullcycle _refine_ls_number_parameters 78 _refine_ls_number_reflns 1067 _refine_ls_number_restraints 24 _refine_ls_restrained_S_all 1.100 _refine_ls_R_factor_all .054 _refine_ls_R_factor_gt .044 _refine_ls_shift/su_max -.036 _refine_ls_shift/su_mean .007 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0279P)^2^+3.3796P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .129 _reflns_number_gt 902 _reflns_number_total 1010 _reflns_threshold_expression I>2\s(I) _cod_data_source_file br1256.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 'Cubic' changed to 'cubic' 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 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0279P)^2^+3.3796P] 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^)+(0.0279P)^2^+3.3796P] 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 2010607 _cod_database_fobs_code 2010607 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' '-z, -x, -y' '-z-1/2, x-1/2, y' 'z-1/2, x, -y-1/2' 'z, -x-1/2, y-1/2' '-y, -z, -x' 'y, -z-1/2, x-1/2' '-y-1/2, z-1/2, x' 'y-1/2, z, -x-1/2' 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 Cd1 .0426(3) .0426(3) .0426(3) .0007(3) .0007(3) .0007(3) S1 .0707(15) .0698(14) .0470(10) .0075(10) .0039(12) -.0050(12) C1 .060(5) .062(5) .039(4) -.010(4) -.009(4) .009(4) N1 .098(7) .096(7) .060(5) -.012(6) -.012(5) .013(5) Cd2 .0719(4) .0719(4) .0719(4) .0154(3) .0154(3) -.0154(3) N2 .070(8) .067(7) .063(7) -.006(7) -.010(6) .013(7) N3 .091(15) .065(14) .031(9) -.006(12) -.005(11) -.022(9) C2 .192(17) .140(13) .162(16) .087(13) -.026(14) -.033(13) C3 .192(17) .140(13) .162(16) .087(13) -.026(14) -.033(13) C4 .050(14) .12(2) .091(19) .008(16) -.046(14) -.054(18) 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Cd1 .5 .5 .5 .0426(3) Uani d S 1 . Cd S1 .4740(2) .5231(2) .67669(13) .0625(6) Uani d . 1 . S C1 .5476(6) .4550(6) .7179(5) .053(2) Uani d . 1 . C N1 .6010(7) .4097(7) .7476(5) .085(3) Uani d . 1 . N Cd2 .69516(4) .30484(4) .80484(4) .0719(4) Uani d S 1 . Cd N2 .7884(8) .1908(9) .8798(8) .066(3) Uani d PD .6667 . N H1N .8307 .2149 .9144 .080 Uiso calc PR .6667 . H H2N .7560 .1519 .9114 .080 Uiso calc PR .6667 . H N3 .7286(14) .2102(12) .6986(11) .063(6) Uani d PD .3333 . N C2 .824(2) .1529(19) .8012(12) .165(9) Uani d PDU .6667 . C H2A .8582 .1016 .8185 .197 Uiso calc PR .6667 . H H2B .8644 .1956 .7759 .197 Uiso calc PR .6667 . H C3 .7593(18) .1229(12) .7255(18) .165(9) Uani d PDU .6667 . C H3A .7903 .0924 .6781 .197 Uiso calc PR .6667 . H H3B .7114 .0860 .7475 .197 Uiso calc PR .6667 . H C4 .6535(18) .174(3) .651(3) .086(10) Uani d PDU .3333 . C H4A .5995 .1971 .6752 .103 Uiso calc PR .3333 . H H4B .6536 .1105 .6557 .103 Uiso calc PR .3333 . H H4C .6576 .1904 .5893 .103 Uiso calc PR .3333 . H O -.014(6) .038(4) -.039(5) .092(14) Uiso d P .1667 . O H1W .0100 .0515 .0026 .110 Uiso d P .1667 . H H2W -.0026 -.0100 -.0515 .110 Uiso d P .1667 . H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 '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' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .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 _geom_angle_publ_flag S1 Cd1 S1 17_666 9 88.04(10) no S1 Cd1 S1 17_666 21_666 91.97(10) no S1 Cd1 S1 9 21_666 180.0 no S1 Cd1 S1 17_666 . 88.03(10) yes S1 Cd1 S1 9 . 91.97(10) no S1 Cd1 S1 21_666 . 88.03(10) no S1 Cd1 S1 17_666 13_666 91.97(10) no S1 Cd1 S1 9 13_666 88.03(10) no S1 Cd1 S1 21_666 13_666 91.97(10) no S1 Cd1 S1 . 13_666 180.0 yes S1 Cd1 S1 17_666 5 180.0 no S1 Cd1 S1 9 5 91.97(10) no S1 Cd1 S1 21_666 5 88.03(10) no S1 Cd1 S1 . 5 91.97(10) yes S1 Cd1 S1 13_666 5 88.03(10) no C1 S1 Cd1 . . 101.2(3) yes N1 C1 S1 . . 177.7(10) yes C1 N1 Cd2 . . 172.8(9) yes N3 Cd2 N1 . 7_665 144.7(6) no N3 Cd2 N1 10_646 7_665 111.3(6) no N3 Cd2 N1 7_665 7_665 108.3(5) no N3 Cd2 N1 . . 108.3(5) yes N3 Cd2 N1 10_646 . 144.7(6) no N3 Cd2 N1 7_665 . 111.3(6) no N1 Cd2 N1 7_665 . 93.8(3) yes N3 Cd2 N1 . 10_646 111.3(6) no N3 Cd2 N1 10_646 10_646 108.3(5) no N3 Cd2 N1 7_665 10_646 144.7(6) no N1 Cd2 N1 7_665 10_646 93.8(3) no N1 Cd2 N1 . 10_646 93.8(3) no N3 Cd2 N2 10_646 7_665 74.1(6) no N3 Cd2 N2 7_665 7_665 75.7(6) no N1 Cd2 N2 7_665 7_665 174.6(4) no N1 Cd2 N2 . 7_665 81.3(4) no N1 Cd2 N2 10_646 7_665 84.4(4) no N3 Cd2 N2 . . 75.7(6) yes N3 Cd2 N2 7_665 . 74.1(6) no N1 Cd2 N2 7_665 . 84.4(4) yes N1 Cd2 N2 . . 174.6(4) yes N1 Cd2 N2 10_646 . 81.3(4) no N2 Cd2 N2 7_665 . 100.3(4) yes N3 Cd2 N2 . 10_646 74.1(6) no N3 Cd2 N2 10_646 10_646 75.7(6) no N3 Cd2 N2 7_665 10_646 40.3(6) no N1 Cd2 N2 7_665 10_646 81.3(4) no N1 Cd2 N2 . 10_646 84.4(4) no N1 Cd2 N2 10_646 10_646 174.6(4) no N2 Cd2 N2 7_665 10_646 100.3(4) no N2 Cd2 N2 . 10_646 100.3(3) no C2 N2 Cd2 . . 96.3(12) no C3 N3 C4 7_665 . 96(3) no C3 N3 C3 7_665 . 111(3) no C4 N3 C3 . . 93(3) no C3 N3 N2 7_665 7_665 115(2) no C3 N3 Cd2 7_665 . 119.3(12) no C4 N3 Cd2 . . 115.3(19) no C3 N3 Cd2 . . 117.2(11) no N2 C2 C3 . . 120(2) no N3 C3 C2 . . 98.0(17) no 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 Cd1 S1 17_666 2.715(2) no Cd1 S1 9 2.715(2) no Cd1 S1 21_666 2.715(2) no Cd1 S1 . 2.715(2) yes Cd1 S1 13_666 2.715(2) no Cd1 S1 5 2.715(2) no S1 C1 . 1.634(9) yes C1 N1 . 1.148(12) yes N1 Cd2 . 2.293(10) yes Cd2 N3 . 2.203(17) yes Cd2 N3 10_646 2.20(2) no Cd2 N3 7_665 2.20(2) no Cd2 N1 7_665 2.293(10) no Cd2 N1 10_646 2.293(10) no Cd2 N2 7_665 2.492(12) no Cd2 N2 . 2.492(12) yes Cd2 N2 10_646 2.492(12) no N2 C2 . 1.42(2) no N3 C3 7_665 1.41(2) no N3 C4 . 1.45(2) no N3 C3 . 1.45(2) no C2 C3 . 1.56(2) no