#------------------------------------------------------------------------------ #$Date: 2012-06-14 12:29:19 +0300 (Thu, 14 Jun 2012) $ #$Revision: 60164 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/11/09/4110965.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_4110965 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 'C O Cu Ga Cl4' _chemical_formula_structural 'C O Cu Ga Cl4' _chemical_formula_sum 'C Cl4 Cu Ga O' _chemical_formula_weight 303.09 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _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 80.998(18) _cell_angle_beta 69.454(13) _cell_angle_gamma 85.731(18) _cell_formula_units_Z 2 _cell_length_a 6.8769(10) _cell_length_b 7.0155(11) _cell_length_c 8.7594(16) _cell_volume 390.75(12) _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_phase2|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 COCuGaCl4 _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 6 spherical harmonic order= 12 The sample symmetry is: cylindrical (fiber texture) Index = 2 0 -2 Coeff= 1.7338 Index = 2 0 -1 Coeff= 0.0634 Index = 2 0 0 Coeff= -2.7743 Index = 2 0 1 Coeff= 0.6324 Index = 2 0 2 Coeff= 1.4007 Index = 4 0 -4 Coeff= 1.1731 Index = 4 0 -3 Coeff= 0.2367 Index = 4 0 -2 Coeff= 0.4862 Index = 4 0 -1 Coeff= 3.4671 Index = 4 0 0 Coeff= 1.9312 Index = 4 0 1 Coeff= -5.2163 Index = 4 0 2 Coeff= 2.2978 Index = 4 0 3 Coeff= 2.4752 Index = 4 0 4 Coeff= -0.9014 Index = 6 0 -6 Coeff= -11.2295 Index = 6 0 -5 Coeff= 5.7435 Index = 6 0 -4 Coeff= -13.5345 Index = 6 0 -3 Coeff= -2.3278 Index = 6 0 -2 Coeff= 11.2609 Index = 6 0 -1 Coeff= -1.5138 Index = 6 0 0 Coeff= 14.1014 Index = 6 0 1 Coeff= -0.2083 Index = 6 0 2 Coeff= 5.6107 Index = 6 0 3 Coeff= 3.7268 Index = 6 0 4 Coeff= -0.3306 Index = 6 0 5 Coeff= 2.0013 Index = 6 0 6 Coeff= 0.3990 Index = 8 0 -8 Coeff= 23.5798 Index = 8 0 -7 Coeff= -13.2251 Index = 8 0 -6 Coeff= -6.8851 Index = 8 0 -5 Coeff= -1.1329 Index = 8 0 -4 Coeff= -10.4684 Index = 8 0 -3 Coeff= 12.2369 Index = 8 0 -2 Coeff= -3.5661 Index = 8 0 -1 Coeff= -15.1038 Index = 8 0 0 Coeff= 10.0911 Index = 8 0 1 Coeff= 3.9721 Index = 8 0 2 Coeff= 1.7561 Index = 8 0 3 Coeff= -1.9849 Index = 8 0 4 Coeff= 1.6536 Index = 8 0 5 Coeff= -17.3660 Index = 8 0 6 Coeff= 3.0079 Index = 8 0 7 Coeff= -0.7572 Index = 8 0 8 Coeff= -9.6381 Index = 10 0-10 Coeff= -3.8999 Index = 10 0 -9 Coeff= -11.9191 Index = 10 0 -8 Coeff= -4.4193 Index = 10 0 -7 Coeff= 6.2346 Index = 10 0 -6 Coeff= -4.2928 Index = 10 0 -5 Coeff= -8.4247 Index = 10 0 -4 Coeff= 5.5357 Index = 10 0 -3 Coeff= 7.2723 Index = 10 0 -2 Coeff= -6.7189 Index = 10 0 -1 Coeff= 9.7217 Index = 10 0 0 Coeff= 1.5496 Index = 10 0 1 Coeff= -8.1229 Index = 10 0 2 Coeff= 4.8950 Index = 10 0 3 Coeff= 12.1565 Index = 10 0 4 Coeff= 4.1730 Index = 10 0 5 Coeff= -4.8733 Index = 10 0 6 Coeff= 8.9373 Index = 10 0 7 Coeff= 0.8266 Index = 10 0 8 Coeff= -1.5668 Index = 10 0 9 Coeff= -9.1732 Index = 10 0 10 Coeff= -8.4768 Index = 12 0-12 Coeff= 7.9496 Index = 12 0-11 Coeff= -4.0954 Index = 12 0-10 Coeff= 7.2409 Index = 12 0 -9 Coeff= -5.8181 Index = 12 0 -8 Coeff= -8.9719 Index = 12 0 -7 Coeff= -12.5282 Index = 12 0 -6 Coeff= 0.3904 Index = 12 0 -5 Coeff= -4.9212 Index = 12 0 -4 Coeff= 1.8293 Index = 12 0 -3 Coeff= -17.9854 Index = 12 0 -2 Coeff= 9.4715 Index = 12 0 -1 Coeff= 15.3448 Index = 12 0 0 Coeff= -0.3810 Index = 12 0 1 Coeff= 6.1206 Index = 12 0 2 Coeff= 0.6342 Index = 12 0 3 Coeff= 8.2874 Index = 12 0 4 Coeff= -6.5610 Index = 12 0 5 Coeff= 1.9681 Index = 12 0 6 Coeff= -6.3429 Index = 12 0 7 Coeff= 0.2075 Index = 12 0 8 Coeff= 15.8623 Index = 12 0 9 Coeff= 6.6576 Index = 12 0 10 Coeff= -9.1188 Index = 12 0 11 Coeff= -17.9365 Index = 12 0 12 Coeff= -8.7709 ; _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_2.cif _[local]_cod_data_source_block COCUGACL4 _cod_original_cell_volume 390.75(11) _cod_database_code 4110965 _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 -1 -x,-y,-z 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 0.02376 0.73508 0.21855 1.0 Uiso 0.01628 2 Ga GA2 0.2011 0.7558 -0.23826 1.0 Uiso 0.01757 2 Cl CL3 -0.07258 0.75868 -0.0195 1.0 Uiso 0.03464 2 Cl CL4 -0.2114 0.96919 0.38395 1.0 Uiso 0.00601 2 Cl CL5 -0.15641 0.45501 0.37853 1.0 Uiso 0.05735 2 Cl CL6 0.47157 0.69499 -0.1804 1.0 Uiso 0.02677 2 C C7 0.2892 0.7746 0.2157 1.0 Uiso -0.09 2 O O8 0.4415 0.8046 0.2211 1.0 Uiso -0.04543 2 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 CL4 104.070(15) 1_555 1_555 n CL3 CU1 CL5 101.087(16) 1_555 1_555 n CL3 CU1 C7 124.825(12) 1_555 1_555 n CL4 CU1 CL5 96.045(15) 1_555 1_555 n CL4 CU1 C7 107.014(14) 1_555 1_555 n CL5 CU1 C7 119.265(15) 1_555 1_555 n CL3 GA2 CL4 106.941(21) 1_555 -1_575 n CL3 GA2 CL5 107.896(18) 1_555 -1_565 n CL3 GA2 CL6 111.852(14) 1_555 1_555 n CL4 GA2 CL5 106.711(13) -1_575 -1_565 n CL4 GA2 CL6 111.802(16) -1_575 1_555 n CL5 GA2 CL6 111.363(14) -1_565 1_555 n CU1 CL3 GA2 110.388(14) 1_555 1_555 n CU1 CL4 GA2 110.564(16) 1_555 -1_575 n CU1 CL5 GA2 115.102(14) 1_555 -1_565 n CU1 C7 O8 175.8600(11) 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 2.3790(4) 1_555 n CU1 CL4 2.4731(6) 1_555 n CU1 CL5 2.3752(6) 1_555 n CU1 C7 1.85764(29) 1_555 n GA2 CL3 2.1655(4) 1_555 n GA2 CL4 2.1313(5) -1_575 n GA2 CL5 2.1663(4) -1_565 n GA2 CL6 2.09151(31) 1_555 n CL3 CU1 2.3790(4) 1_555 n CL3 GA2 2.1655(4) 1_555 n CL4 CU1 2.4731(6) 1_555 n CL4 GA2 2.1313(5) -1_575 n CL5 CU1 2.3752(6) 1_555 n CL5 GA2 2.1663(4) -1_565 n CL6 GA2 2.09151(31) 1_555 n C7 CU1 1.85764(29) 1_555 n C7 O8 1.10191(17) 1_555 n O8 C7 1.10191(17) 1_555 n loop_ _pd_block_diffractogram_id 2005-05-13T11:20|COCUGACL4_H_01|Michael_Capracotta|BNL_X7B