#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/60/2206021.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_2206021 loop_ _publ_author_name 'Sun, Hai-Qing' 'Yu, Wen-Tao' 'Yuan, Duo-Rong' 'Wang, Xin-Qiang' 'Xue, Gang' _publ_section_title ; Cadmium mercury selenocyanate, CdHg(SeCN)~4~ ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i111 _journal_page_last i112 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac 'Cd Hg (N C Se)4' _chemical_formula_moiety 'C4 Cd Hg N4 Se4' _chemical_formula_sum 'C4 Cd Hg N4 Se4' _chemical_formula_weight 732.91 _chemical_name_common 'cadmium mercury selenocyanate' _chemical_name_systematic ; cadmium mercury selenocyanate ; _space_group_IT_number 82 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 11.6495(6) _cell_length_b 11.6495(6) _cell_length_c 4.5128(8) _cell_measurement_reflns_used 39 _cell_measurement_temperature 291(2) _cell_measurement_theta_max 17.82 _cell_measurement_theta_min 7.44 _cell_volume 612.44(12) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Bruker, 1996)' _computing_data_reduction 'SHELXTL (Bruker, 1997)' _computing_molecular_graphics SHELXTL _computing_publication_material 'program (reference)?' _computing_structure_refinement SHELXTL _computing_structure_solution SHELXTL _diffrn_ambient_temperature 291(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method \w/2\q _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 0.0290 _diffrn_reflns_av_sigmaI/netI 0.0326 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 1090 _diffrn_reflns_theta_full 30.00 _diffrn_reflns_theta_max 30.00 _diffrn_reflns_theta_min 2.47 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 26.107 _exptl_absorpt_correction_T_max 0.0731 _exptl_absorpt_correction_T_min 0.0437 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(XSCANS; Bruker,1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 3.974 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 632 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 2.201 _refine_diff_density_min -1.582 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack -0.02(2) _refine_ls_extinction_coef 0.0103(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXTL _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 33 _refine_ls_number_reflns 896 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.090 _refine_ls_R_factor_all 0.0522 _refine_ls_R_factor_gt 0.0470 _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^)+(0.0753P)^2^+2.6748P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1144 _refine_ls_wR_factor_ref 0.1187 _reflns_number_gt 822 _reflns_number_total 896 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file mg6034.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' 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 'Tetragonal' changed to 'tetragonal' 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_database_code 2206021 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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_type_symbol Hg1 0.0000 0.5000 0.2500 0.0378(3) Uani d S 1 Hg Cd1 0.0000 0.0000 0.0000 0.0450(5) Uani d S 1 Cd Se1 0.12879(11) 0.35662(11) 0.5688(3) 0.0412(4) Uani d . 1 Se N1 0.0551(10) 0.1467(9) 0.266(4) 0.049(2) Uani d . 1 N C1 0.0814(10) 0.2271(10) 0.377(3) 0.038(2) Uani d . 1 C 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 Hg1 0.0338(3) 0.0338(3) 0.0460(5) 0.000 0.000 0.000 Cd1 0.0366(5) 0.0366(5) 0.0616(13) 0.000 0.000 0.000 Se1 0.0405(6) 0.0357(6) 0.0473(8) 0.0021(4) -0.0080(5) 0.0002(5) N1 0.045(5) 0.038(5) 0.063(7) 0.000(4) -0.004(7) -0.004(6) C1 0.033(5) 0.033(5) 0.049(7) -0.003(4) 0.008(5) 0.009(5) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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' Hg Hg -2.3894 9.2266 '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 Se1 Hg1 Se1 7_455 8 114.69(6) y Se1 Hg1 Se1 7_455 2_565 106.92(3) y Se1 Hg1 Se1 8 2_565 106.92(3) ? Se1 Hg1 Se1 7_455 . 106.92(3) ? Se1 Hg1 Se1 8 . 106.92(3) ? Se1 Hg1 Se1 2_565 . 114.69(6) ? N1 Cd1 N1 . 3 107.6(4) y N1 Cd1 N1 . 4 107.6(4) ? N1 Cd1 N1 3 4 113.3(8) y N1 Cd1 N1 . 2 113.3(8) ? N1 Cd1 N1 3 2 107.6(4) ? N1 Cd1 N1 4 2 107.6(4) ? C1 Se1 Hg1 . . 95.2(4) y C1 N1 Cd1 . . 173.2(14) y N1 C1 Se1 . . 177.7(13) y 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 Hg1 Se1 7_455 2.6666(12) y Hg1 Se1 8 2.6666(12) ? Hg1 Se1 2_565 2.6666(12) ? Hg1 Se1 . 2.6666(12) ? Cd1 N1 . 2.185(12) y Cd1 N1 3 2.185(12) ? Cd1 N1 4 2.185(12) ? Cd1 N1 2 2.185(12) ? Se1 C1 . 1.825(13) y N1 C1 . 1.106(18) y _cod_database_fobs_code 2206021