#------------------------------------------------------------------------------ #$Date: 2012-02-26 23:34:47 +0200 (Sun, 26 Feb 2012) $ #$Revision: 35909 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/20/59/7205951.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7205951 loop_ _publ_author_name 'Jin, Juan' 'Jia, Ming-Jun' 'Peng, Yu' 'Yu, Jie-Hui' 'Xu, Ji-Qing' _publ_section_title ; New organically decorated cadmium halides incorporating the second or the third inorganic anionic groups ; _journal_issue 8 _journal_name_full CrystEngComm _journal_page_first 2942 _journal_volume 13 _journal_year 2011 _chemical_formula_sum 'C4 H7 Cd I N2 O S2' _chemical_formula_weight 402.54 _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 96.58(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 4.2002(8) _cell_length_b 20.158(4) _cell_length_c 12.441(3) _cell_measurement_temperature 293(2) _cell_volume 1046.4(4) _computing_cell_refinement PROCESS-AUTO _computing_data_collection PROCESS-AUTO _computing_data_reduction PROCESS-AUTO _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 10.0 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _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 0.0323 _diffrn_reflns_av_sigmaI/netI 0.0278 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 9972 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 3.30 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 5.388 _exptl_absorpt_correction_T_max 0.583 _exptl_absorpt_correction_T_min 0.578 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Higashi, T.(1995).Program for Absorption Correction. Rigaku Corporation, Tokyo,Japan. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.555 _exptl_crystal_density_method 'not measured' _exptl_crystal_description strip _exptl_crystal_F_000 744 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.600 _refine_diff_density_min -0.447 _refine_diff_density_rms 0.094 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 100 _refine_ls_number_reflns 2410 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.038 _refine_ls_R_factor_all 0.0254 _refine_ls_R_factor_gt 0.0211 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0114P)^2^+0.5756P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0412 _refine_ls_wR_factor_ref 0.0423 _reflns_number_gt 2123 _reflns_number_total 2410 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file c1ce05038a.txt _[local]_cod_data_source_block 3 _[local]_cod_cif_authors_sg_H-M P21/c _cod_database_code 7205951 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_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.21870(4) 0.382467(8) 0.861929(16) 0.03319(6) Uani 1 1 d . . . I1 I 0.65701(4) 0.382006(8) 0.698166(13) 0.03315(6) Uani 1 1 d . . . S1 S 0.24882(17) 0.62203(3) 0.97063(6) 0.03543(15) Uani 1 1 d . . . S2 S 0.19507(19) 0.25779(3) 0.91995(5) 0.04014(16) Uani 1 1 d . . . N1 N 0.2120(5) 0.49165(9) 0.89103(19) 0.0375(5) Uani 1 1 d . . . N2 N 0.2419(7) 0.22188(12) 0.7171(2) 0.0651(8) Uani 1 1 d . . . H2A H 0.2206 0.1930 0.6659 0.078 Uiso 1 1 calc R . . H2B H 0.3171 0.2606 0.7057 0.078 Uiso 1 1 calc R . . O1 O 0.0500(5) 0.14585(8) 0.81581(15) 0.0462(5) Uani 1 1 d . . . C1 C 0.2265(6) 0.54497(11) 0.9236(2) 0.0308(5) Uani 1 1 d . . . C2 C 0.1603(6) 0.20693(11) 0.8121(2) 0.0347(6) Uani 1 1 d . . . C3 C -0.0667(7) 0.12092(11) 0.9137(2) 0.0410(6) Uani 1 1 d . . . H3A H -0.2235 0.1511 0.9379 0.049 Uiso 1 1 calc R . . H3B H 0.1088 0.1161 0.9710 0.049 Uiso 1 1 calc R . . C4 C -0.2169(8) 0.05475(13) 0.8850(3) 0.0549(8) Uani 1 1 d . . . H4A H -0.2979 0.0361 0.9475 0.082 Uiso 1 1 calc R . . H4B H -0.0591 0.0255 0.8609 0.082 Uiso 1 1 calc R . . H4C H -0.3897 0.0603 0.8282 0.082 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.03621(11) 0.02343(9) 0.03958(12) -0.00341(7) 0.00283(9) -0.00110(7) I1 0.02909(9) 0.04213(10) 0.02802(9) 0.00092(6) 0.00237(7) -0.00298(6) S1 0.0469(4) 0.0238(3) 0.0337(3) -0.0040(2) -0.0035(3) 0.0014(2) S2 0.0664(5) 0.0257(3) 0.0284(3) -0.0056(2) 0.0059(3) -0.0052(3) N1 0.0446(13) 0.0306(10) 0.0364(12) -0.0091(9) 0.0007(10) 0.0002(9) N2 0.124(3) 0.0369(12) 0.0400(15) -0.0131(11) 0.0351(16) -0.0280(15) O1 0.0785(14) 0.0278(8) 0.0341(10) -0.0069(8) 0.0140(10) -0.0153(9) C1 0.0347(13) 0.0307(12) 0.0259(12) -0.0029(10) -0.0010(10) -0.0007(10) C2 0.0467(15) 0.0257(11) 0.0319(14) -0.0036(10) 0.0055(12) -0.0023(10) C3 0.0559(17) 0.0337(12) 0.0344(15) 0.0017(11) 0.0099(13) -0.0074(12) C4 0.071(2) 0.0356(14) 0.060(2) -0.0002(13) 0.0143(17) -0.0140(14) 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Cd1 S2 154.16(6) . . ? N1 Cd1 S1 86.38(6) . 3_667 ? S2 Cd1 S1 79.70(2) . 3_667 ? N1 Cd1 I1 97.94(6) . . ? S2 Cd1 I1 103.754(18) . . ? S1 Cd1 I1 90.30(2) 3_667 . ? N1 Cd1 I1 95.26(6) . 1_455 ? S2 Cd1 I1 97.782(18) . 1_455 ? S1 Cd1 I1 176.875(15) 3_667 1_455 ? I1 Cd1 I1 92.111(18) . 1_455 ? Cd1 I1 Cd1 92.111(18) . 1_655 ? C1 S1 Cd1 103.51(9) . 3_667 ? C2 S2 Cd1 111.56(9) . . ? C1 N1 Cd1 168.5(2) . . ? C2 O1 C3 120.4(2) . . ? N1 C1 S1 179.8(3) . . ? N2 C2 O1 112.2(2) . . ? N2 C2 S2 125.09(19) . . ? O1 C2 S2 122.7(2) . . ? O1 C3 C4 106.3(2) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 N1 2.231(2) . ? Cd1 S2 2.6199(8) . ? Cd1 S1 2.8779(11) 3_667 ? Cd1 I1 2.8982(8) . ? Cd1 I1 2.9352(10) 1_455 ? I1 Cd1 2.9352(10) 1_655 ? S1 C1 1.659(2) . ? S1 Cd1 2.8779(11) 3_667 ? S2 C2 1.682(2) . ? N1 C1 1.148(3) . ? N2 C2 1.303(3) . ? O1 C2 1.318(3) . ? O1 C3 1.453(3) . ? C3 C4 1.501(3) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N2 H2A S1 0.86 2.84 3.557(3) 142.3 2_546 N2 H2B I1 0.86 2.84 3.689(2) 169.4 .