#------------------------------------------------------------------------------ #$Date: 2015-02-20 14:33:45 +0200 (Fri, 20 Feb 2015) $ #$Revision: 132129 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/32/27/4322712.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_4322712 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_volume 37 _journal_year 1998 _chemical_formula_moiety 'Cu Al Br4 ' _chemical_formula_sum 'Al Br4 Cu' _chemical_formula_weight 410.14 _chemical_name_systematic ? _space_group_IT_number 112 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'P -4 2c' _symmetry_space_group_name_H-M 'P -4 2 c' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 5.73210(20) _cell_length_b 5.73210(20) _cell_length_c 10.6046(8) _cell_measurement_reflns_used 24 _cell_measurement_temperature 293 _cell_measurement_theta_max 19.00 _cell_measurement_theta_min 15.50 _cell_volume 348.44(3) _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 'CuAlCl4 as starting coordinates' _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 .070 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 3481 _diffrn_reflns_theta_max 30.00 _diffrn_reflns_theta_min 0.00 _diffrn_standards_decay_% 3.5 _diffrn_standards_interval_time 80 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 25.87 _exptl_absorpt_correction_T_max .9824 _exptl_absorpt_correction_T_min .3854 _exptl_absorpt_correction_type empirical _exptl_crystal_density_diffrn 3.909 _exptl_crystal_F_000 362.40 _exptl_crystal_size_max .35 _exptl_crystal_size_mid .40 _exptl_crystal_size_min .25 _refine_diff_density_max 1.34 _refine_diff_density_min -1.85 _refine_ls_abs_structure_Rogers .920(113) _refine_ls_extinction_coef 0.023(2) _refine_ls_extinction_method Larson _refine_ls_goodness_of_fit_obs 1.57 _refine_ls_matrix_type full _refine_ls_number_parameters 17 _refine_ls_number_reflns 425 _refine_ls_R_factor_all .046 _refine_ls_R_factor_obs .046 _refine_ls_shift/esd_max .000 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme '1/(\s^2^(F)+ .0005F^2^)' _refine_ls_wR_factor_all .047 _refine_ls_wR_factor_obs .047 _reflns_number_observed 425 _reflns_number_total 507 _reflns_observed_criterion 'Inet > 1.5\s(Inet)' _[local]_cod_data_source_file ic971148v_1.cif _[local]_cod_data_source_block jdm9502 _[local]_cod_chemical_formula_sum_orig 'Cu Al Br4 ' _cod_database_code 4322712 loop_ _symmetry_equiv_pos_as_xyz x,y,z y,-x,-z -x,-y,z -y,x,-z -x,y,1/2-z -y,-x,1/2+z x,-y,1/2-z y,x,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 .0335(8) .0335 .0379(10) .00000 .00000 .00000 Cu Al .0180(21) .0205(21) .0163(16) .00000 .00000 .00000 Al Br .0203(4) .0281(5) .0295(4) .00064(24) -.00328(24) -.0110(3) Br 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 .50000 .50000 .50000 .0350(7) Uij ? S Cu Al .50000 .00000 .25000 .0183(19) Uij ? S Al Br .74091(11) .22883(12) .37257(5) .0260(4) Uij ? . Br 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' Br ? -.374 2.456 'International Tables Vol. IV Table 2.2B' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 3 6 2 2 8 -2 2 0 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 Br Cu Bra 107.275(21) ? ? ? ? Br Cu Brb 113.959(19) ? ? ? ? Br Cu Brc 107.275(20) ? ? ? ? Bra Cu Brb 107.275(20) ? ? ? ? Bra Cu Brc 113.959(19) ? ? ? ? Brb Cu Brc 107.275(21) ? ? ? ? Br Al Brd 111.374(21) ? ? ? ? Br Al Bre 110.662(25) ? ? ? ? Br Al Brf 106.421(23) ? ? ? ? Brd Al Bre 106.421(23) ? ? ? ? Brd Al Brf 110.662(25) ? ? ? ? Bre Al Brf 111.374(21) ? ? ? ? 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 Br 2.4797(6) ? ? ? Cu Bra 2.4797(7) ? ? ? Cu Brb 2.4797(6) ? ? ? Cu Brc 2.4797(7) ? ? ? Al Br 2.3059(6) ? ? ? Al Brd 2.3059(6) ? ? ? Al Bre 2.3059(6) ? ? ? 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 ? ? ? ? ? ? _journal_paper_doi 10.1021/ic971148v