#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012797.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_2012797 loop_ _publ_author_name 'Merz, Klaus' 'Driess, Matthias' _publ_section_title ; Germanium(IV) chloride at 193K ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i101 _journal_page_last i102 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac 'Ge Cl4' _chemical_formula_moiety 'Ge Cl4' _chemical_formula_structural 'Ge Cl4' _chemical_formula_sum 'Cl4 Ge' _chemical_formula_weight 214.39 _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_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 103.075(6) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.690(3) _cell_length_b 6.451(2) _cell_length_c 9.774(3) _cell_measurement_reflns_used 347 _cell_measurement_temperature 193(2) _cell_measurement_theta_max 21.34 _cell_measurement_theta_min 3.23 _cell_volume 595.1(3) _computing_cell_refinement 'SAINT (Siemens, 1996)' _computing_data_collection 'SMART (Siemens, 1996)' _computing_data_reduction SAINT _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Siemens, 1996)' _diffrn_ambient_temperature 193(2) _diffrn_measured_fraction_theta_full 0.950 _diffrn_measured_fraction_theta_max 0.914 _diffrn_measurement_device_type 'Siemens CCD area-detector' _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 0.0182 _diffrn_reflns_av_sigmaI/netI 0.0390 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -3 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 1423 _diffrn_reflns_theta_full 22.50 _diffrn_reflns_theta_max 24.99 _diffrn_reflns_theta_min 3.82 _exptl_absorpt_coefficient_mu 6.783 _exptl_absorpt_correction_T_max 0.258 _exptl_absorpt_correction_T_min 0.214 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.393 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cylinder _exptl_crystal_F_000 400 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.541 _refine_diff_density_min -0.538 _refine_ls_extinction_coef 0.0293(19) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.272 _refine_ls_matrix_type full _refine_ls_number_parameters 47 _refine_ls_number_reflns 955 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.272 _refine_ls_R_factor_all 0.0268 _refine_ls_R_factor_gt 0.0255 _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^)+(0.0166P)^2^+0.5556P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0697 _refine_ls_wR_factor_ref 0.0714 _reflns_number_gt 905 _reflns_number_total 955 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file br1378.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/c' _[local]_cod_chemical_formula_sum_orig 'Ge Cl4' _cod_original_cell_volume 595.1(4) _cod_database_code 2012797 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_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_occupancy _atom_site_type_symbol Ge1 0.25164(4) 0.57350(5) 0.63977(4) 0.0232(2) Uani d 1 Ge Cl2 0.30205(13) 0.42188(16) 0.46770(11) 0.0426(3) Uani d 1 Cl Cl3 0.42835(11) 0.56946(15) 0.80965(10) 0.0375(3) Uani d 1 Cl Cl4 0.08347(12) 0.41974(16) 0.69787(12) 0.0428(3) Uani d 1 Cl Cl1 0.19210(12) 0.87990(15) 0.58530(11) 0.0405(3) Uani d 1 Cl 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 Ge1 0.0252(3) 0.0219(3) 0.0212(3) 0.00010(13) 0.00244(17) 0.00034(13) Cl2 0.0510(7) 0.0467(6) 0.0293(5) 0.0089(5) 0.0076(5) -0.0102(4) Cl3 0.0330(6) 0.0420(6) 0.0312(5) 0.0006(4) -0.0059(4) -0.0024(4) Cl4 0.0347(7) 0.0493(7) 0.0439(6) -0.0103(4) 0.0079(5) 0.0119(4) Cl1 0.0504(7) 0.0248(5) 0.0439(6) 0.0056(4) 0.0058(5) 0.0055(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ge Ge 0.1547 1.8001 '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_publ_flag Cl4 Ge1 Cl1 109.25(5) yes Cl4 Ge1 Cl2 109.49(5) yes Cl1 Ge1 Cl2 109.71(5) yes Cl4 Ge1 Cl3 109.00(5) yes Cl1 Ge1 Cl3 109.97(4) yes Cl2 Ge1 Cl3 109.42(5) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Ge1 Cl4 2.0930(12) yes Ge1 Cl1 2.0938(12) yes Ge1 Cl2 2.0966(12) yes Ge1 Cl3 2.0984(12) yes