#------------------------------------------------------------------------------ #$Date: 2014-07-12 00:06:05 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120077 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/11/09/4110964.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_4110964 loop_ _publ_author_name 'Michael D. Capracotta' 'Roger M. Sullivan' 'James D. Martin' _publ_contact_author_address ;North Carolina State University Box 8204 Raleigh, NC 27695-8240 ; _publ_contact_author_email jdmartin@ncsu.edu _publ_contact_author_fax (919)515-8909 _publ_contact_author_name 'James D. Martin' _publ_contact_author_phone (919)515-3402 _publ_section_title ; Sorptive Reconstruction of CuMCl4 (M = Al and Ga) upon Small-Molecule Binding and the Competitive Binding of CO and Ethylene ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 13463 _journal_page_last 13473 _journal_volume 128 _journal_year 2006 _chemical_formula_moiety 'Cu Ga Cl4' _chemical_formula_structural 'Cu Ga Cl4' _chemical_formula_sum 'Cl4 Cu Ga' _chemical_formula_weight 275.08 _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' _audit_author_name 'Michael Capracotta' _audit_creation_date 2005-05-13T11:20 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2005-05-13T11:20 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 5.4119(4) _cell_length_b 5.4119 _cell_length_c 10.2007(17) _cell_measurement_temperature 288 _cell_volume 298.76(5) _computing_structure_refinement GSAS _diffrn_ambient_temperature 288 _diffrn_detector_type 'MAR 345 Image Plate' _diffrn_radiation_polarisn_ratio 0.95 _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.92137 _diffrn_source X-ray _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 Debye-Scherrer absorption correction Term (= MU.r/wave) = 0.88417E-06 Correction is not refined. ; _pd_block_id 2005-05-13T11:20|COCUGACL4_phase1|Michael_Capracotta|| _pd_calc_method 'Rietveld Refinement' _pd_meas_2theta_range_inc 0.03 _pd_meas_2theta_range_max 180.0 _pd_meas_2theta_range_min 0.0 _pd_phase_name CuGaCl4 _pd_proc_2theta_range_inc 0.03 _pd_proc_2theta_range_max 180.0 _pd_proc_2theta_range_min 0.0 _pd_proc_info_datetime 2005-05-13T11:20:25 _pd_proc_ls_background_function ; GSAS Background function number 1 with 12 terms. Shifted Chebyshev function of 1st kind 1: 1.088320E+06 2: -2.061910E+06 3: 1.890080E+06 4: -1.636060E+06 5: 1.332750E+06 6: -1.028210E+06 7: 722633. 8: -490096. 9: 287963. 10: -147151. 11: 62844.5 12: -16564.6 ; _pd_proc_ls_pref_orient_corr ; Spherical Harmonic ODF PHASE 4 spherical harmonic order= 12 The sample symmetry is: cylindrical (fiber texture) Index = 2 0 0 Coeff= 1.8587 Index = 4 0 0 Coeff= -1.7537 Index = 4 0 4 Coeff= 3.2867 Index = 6 0 0 Coeff= 2.1155 Index = 6 0 4 Coeff= 3.4050 Index = 8 0 0 Coeff= -0.1518 Index = 8 0 4 Coeff= -2.0238 Index = 8 0 8 Coeff= -9.8467 Index = 10 0 0 Coeff= 6.9466 Index = 10 0 4 Coeff= -2.7992 Index = 10 0 8 Coeff= -4.1944 Index = 12 0 0 Coeff= -6.4157 Index = 12 0 4 Coeff= 2.5413 Index = 12 0 8 Coeff= 0.8238 Index = 12 0 12 Coeff= -2.6955 ; _pd_proc_ls_prof_R_factor 0.0551 _pd_proc_ls_prof_wR_expected 0.0030 _pd_proc_ls_prof_wR_factor 0.0893 _refine_ls_goodness_of_fit_all 30.81 _refine_ls_matrix_type full _refine_ls_number_parameters 90 _refine_ls_number_restraints 1 _refine_ls_R_Fsqd_factor 0.39704 _refine_ls_shift/su_max 0.01 _refine_ls_shift/su_mean 0.00 _reflns_d_resolution_high 1.492 _reflns_d_resolution_low 8.122 _reflns_limit_h_max 4 _reflns_limit_h_min 0 _reflns_limit_k_max 4 _reflns_limit_k_min -4 _reflns_limit_l_max 6 _reflns_limit_l_min -5 _reflns_number_total 278 _[local]_cod_data_source_file ja063172qsi20060505_064838_1.cif _[local]_cod_data_source_block COCUGACL4 _cod_database_code 4110964 _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +y,-x,-z 3 -x,-y,+z 4 -y,+x,-z 5 -x,+y,-z+1/2 6 +y,+x,+z+1/2 7 +x,-y,-z+1/2 8 -y,-x,+z+1/2 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Cu CU1 0.0 0.0 0.5 1.0 Uiso 0.12184 2 Ga GA2 0.0 0.5 0.25 1.0 Uiso 0.01453 2 Cl CL3 0.2329 0.26724 0.37595 1.0 Uiso -0.01809 8 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Cu 0.000 0.000 13.3380 3.58280 7.16760 0.24700 5.61580 11.3966 1.67350 64.8126 1.19100 International_Tables_Vol_C Ga 0.000 0.000 15.2354 3.06690 6.70060 0.24120 4.35910 10.7805 2.96230 61.4135 1.71890 International_Tables_Vol_C Cl 0.000 0.000 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550 47.7784 -9.5574 International_Tables_Vol_C C 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 International_Tables_Vol_C O 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C 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 CL3 CU1 CL3 107.647(5) 1_555 2_556 n CL3 CU1 CL3 113.184(10) 1_555 3_555 n CL3 CU1 CL3 107.647(5) 1_555 4_556 n CL3 CU1 CL3 107.647(5) 2_556 3_555 n CL3 CU1 CL3 113.184(10) 2_556 4_556 n CL3 CU1 CL3 107.647(5) 3_555 4_556 n CL3 GA2 CL3 108.417(10) 1_555 3_565 n CL3 GA2 CL3 110.026(5) 1_555 5_555 n CL3 GA2 CL3 109.976(5) 1_555 7_565 n CL3 GA2 CL3 109.976(5) 3_565 5_555 n CL3 GA2 CL3 110.026(5) 3_565 7_565 n CL3 GA2 CL3 108.417(10) 5_555 7_565 n CU1 CL3 GA2 111.603(5) 1_555 1_555 n 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 CU1 CL3 2.29817(17) 1_555 n CU1 CL3 2.29817(17) 2_556 n CU1 CL3 2.29817(17) 3_555 n CU1 CL3 2.29817(17) 4_556 n GA2 CL3 2.19687(17) 1_555 n GA2 CL3 2.19687(17) 3_565 n GA2 CL3 2.19687(17) 5_555 n GA2 CL3 2.19687(17) 7_565 n CL3 CU1 2.29817(17) 1_555 n CL3 GA2 2.19687(17) 1_555 n loop_ _pd_block_diffractogram_id 2005-05-13T11:20|COCUGACL4_H_01|Michael_Capracotta|BNL_X7B _cod_database_fobs_code 4110964 _journal_paper_doi 10.1021/ja063172q