#------------------------------------------------------------------------------ #$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/32/27/4322713.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_4322713 loop_ _publ_author_name 'James D. Martin' 'Brian R. Leafblad' 'Roger M. Sullivan' 'Paul D. Boyle' _publ_contact_author ; James D. Martin Department of Chemistry North Carolina State University Raleigh, NC 27695 ; _publ_contact_author_email jdmartin@ncsu.edu _publ_contact_author_fax (919)515-5079 _publ_contact_author_phone (919)515-3402 _publ_section_title ; \a- and \b-CuAlCl4: Framework Construction Using Corner-Shared Tetrahedral Metal-Halide Building Blocks ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 1341 _journal_page_last 1346 _journal_paper_doi 10.1021/ic971148v _journal_volume 37 _journal_year 1998 _chemical_formula_moiety 'Cu Al Cl4 ' _chemical_formula_sum 'Al Cl4 Cu' _chemical_formula_weight 232.34 _chemical_name_systematic ; ? #Insert the chemical name here. beta-CuAlCl4 ; _space_group_IT_number 33 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 12.8388(5) _cell_length_b 7.6455(3) _cell_length_c 6.1264(3) _cell_measurement_reflns_used 24 _cell_measurement_temperature 293 _cell_measurement_theta_max 20.50 _cell_measurement_theta_min 18.00 _cell_volume 601.36(4) _computing_data_reduction 'NRCVAX DATRD2' _computing_molecular_graphics NRCVAX _computing_publication_material 'NRCVAX TABLES Jan 94 Version' _computing_structure_refinement 'NRCVAX LSTSQ' _computing_structure_solution SIR92 _diffrn_ambient_temperature 293 _diffrn_measurement_device 'Nonius CAD-4 ' _diffrn_measurement_method 'Theta/2theta scan b/P/b ' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'xray tube' _diffrn_radiation_type 'Molybdenum K\a' _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .021 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4549 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 0.00 _diffrn_standards_decay_% 1.3 _diffrn_standards_interval_time 80 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 5.44 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 1.0000 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 2.566 _exptl_crystal_F_000 443.51 _exptl_crystal_size_max .30 _exptl_crystal_size_mid .12 _exptl_crystal_size_min .05 _refine_diff_density_max .72 _refine_diff_density_min -.40 _refine_ls_extinction_coef 0.08(2) _refine_ls_extinction_method Larson _refine_ls_goodness_of_fit_obs 1.38 _refine_ls_matrix_type full _refine_ls_number_parameters 55 _refine_ls_number_reflns 943 _refine_ls_R_factor_all .029 _refine_ls_R_factor_obs .029 _refine_ls_shift/esd_max .000 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/(\s^2^(F)+ .0005F^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .038 _refine_ls_wR_factor_obs .038 _reflns_number_observed 943 _reflns_number_total 1039 _reflns_observed_criterion 'Inet > .5\s(Inet)' _[local]_cod_data_source_file ic971148v_2.cif _[local]_cod_data_source_block x _[local]_cod_chemical_formula_sum_orig 'Cu Al Cl4 ' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/(\s^2^(F)+ .0005F^2^)' 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^(F)+ .0005F^2^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 4322713 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,z -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 Cu .0460(4) .0491(4) .0463(4) -.0028(3) .0017(4) .0020(4) Cu Cl1 .0491(6) .0335(5) .0204(5) -.0082(5) -.0003(5) -.0002(5) Cl Cl2 .0249(4) .0378(5) .0440(7) .0023(5) -.0058(5) -.0090(6) Cl Cl3 .0455(6) .0397(6) .0287(6) -.0141(5) .0012(6) -.0045(5) Cl Cl4 .0296(5) .0393(6) .0409(8) -.0080(5) -.0050(6) .0114(6) Cl Al .0240(6) .0275(7) .0213(6) .0002(4) .0003(5) .0010(11) Al 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_type_symbol Cu .33761(4) .99387(10) .05994 .0472(4) Uij ? . Cu Cl1 .40884(8) 1.25084(17) -.0934(3) .0344(5) Uij ? . Cl Cl2 .42943(8) .74431(16) -.0592(3) .0356(6) Uij ? . Cl Cl3 .33722(8) 1.01420(17) .44365(24) .0380(6) Uij ? . Cl Cl4 .16346(7) .97629(15) -.0661(3) .0366(6) Uij ? . Cl Al .41292(8) 1.24748(15) -.4427(3) .0243(6) Uij ? . Al loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu ? .263 1.266 'International Tables Vol. IV Table 2.2B' Al ? .056 .052 'International Tables Vol. IV Table 2.2B' Cl ? .132 .159 'International Tables Vol. IV Table 2.2B' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 1 3 4 4 2 6 2 2 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 Cu Cl2 110.88(5) ? ? ? ? Cl1 Cu Cl3 110.04(5) ? ? ? ? Cl1 Cu Cl4 106.44(5) ? ? ? ? Cl2 Cu Cl3 111.29(6) ? ? ? ? Cl2 Cu Cl4 108.96(5) ? ? ? ? Cl3 Cu Cl4 109.09(5) ? ? ? ? Cu Cl1 Al 113.39(6) ? ? ? ? Cu Cl2 Ala 110.17(7) ? ? ? ? Cu Cl3 Alb 112.17(8) ? ? ? ? Cu Cl4 Alc 111.29(7) ? ? ? ? Cl1 Al Cl2d 110.79(9) ? ? ? ? Cl1 Al Cl3e 108.85(8) ? ? ? ? Cl1 Al Cl4f 109.37(8) ? ? ? ? Cl2d Al Cl3e 110.07(8) ? ? ? ? Cl2d Al Cl4f 106.87(8) ? ? ? ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu Cl1 2.3619(14) ? ? ? Cu Cl2 2.3586(14) ? ? ? Cu Cl3 2.3559(15) ? ? ? Cu Cl4 2.3692(11) ? ? ? Cl1 Al 2.141(3) ? ? ? Cl2 Ala 2.1470(16) ? ? ? Cl3 Alb 2.1471(17) ? ? ? Cl4 Alc 2.1432(17) ? ? ? Al Cl2d 2.1470(16) ? ? ? Al Cl3e 2.1471(17) ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ?