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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ #======================================================================= data_global #======================================================================= _audit_creation_method 'Jana2006 Version : 30/07/2007' # 2. SUBMISSION DETAILS _publ_contact_author_name 'Corbett, John D.' _publ_contact_author_address ;Department of Chemistry Iowa State UniVersity Ames Iowa 50010 United States ; _publ_contact_author_email 'jcorbett@iastate.edu' #======================================================================= # 2. TITLE AND AUTHOR LIST _journal_name_full 'Inorganic Chemistry' _journal_year 2008 _journal_volume 47 _journal_page_first 1020 _journal_page_last 1029 _journal_paper_doi https://dx.doi.org/10.1021/ic701853c _publ_section_title ;Synthesis, Structure, and Bonding of Sc~4~Mg~x~Cu~15-x~Ga~∼7.5~ (x=0, 0.5). Two Incommensurately Modulated Scandium Substitution Derivatives of Cubic Mg~2~Cu~6~Ga~5~ ; loop_ _publ_author_name _publ_author_address 'Lin, Qisheng' ;Department of Chemistry Iowa State UniVersity Ames Iowa 50010 United States ; 'Lidin, Sven' ;Department of Chemistry Stockholm UniVersity Stockholm Sweden 10691 ; 'Corbett, John D.' ;Department of Chemistry Iowa State UniVersity Ames Iowa 50010 United States ; #======================================================================= data_mod_Cu58Ga30Mg2Sc16 #======================================================================= # CHEMICAL DATA _chemical_formula_sum 'Cu58 Ga30 Mg2 Sc16' _chemical_formula_weight 6545.2 #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system orthorhombic _space_group_ssg_name 'Xmmm(\a00)000' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1,-x2,x3,x4 3 x1,x2,-x3,x4 4 -x1,-x2,-x3,-x4 5 x1,-x2,-x3,x4 6 -x1,x2,-x3,-x4 7 -x1,-x2,x3,-x4 8 -x1,x2,x3,-x4 9 x1+1/2,x2+1/2,x3,x4 10 x1+1/2,-x2+1/2,x3,x4 11 x1+1/2,x2+1/2,-x3,x4 12 -x1+1/2,-x2+1/2,-x3,-x4 13 x1+1/2,-x2+1/2,-x3,x4 14 -x1+1/2,x2+1/2,-x3,-x4 15 -x1+1/2,-x2+1/2,x3,-x4 16 -x1+1/2,x2+1/2,x3,-x4 17 x1,x2,x3+1/2,x4+1/2 18 x1,-x2,x3+1/2,x4+1/2 19 x1,x2,-x3+1/2,x4+1/2 20 -x1,-x2,-x3+1/2,-x4+1/2 21 x1,-x2,-x3+1/2,x4+1/2 22 -x1,x2,-x3+1/2,-x4+1/2 23 -x1,-x2,x3+1/2,-x4+1/2 24 -x1,x2,x3+1/2,-x4+1/2 25 x1+1/2,x2+1/2,x3+1/2,x4+1/2 26 x1+1/2,-x2+1/2,x3+1/2,x4+1/2 27 x1+1/2,x2+1/2,-x3+1/2,x4+1/2 28 -x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 29 x1+1/2,-x2+1/2,-x3+1/2,x4+1/2 30 -x1+1/2,x2+1/2,-x3+1/2,-x4+1/2 31 -x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 32 -x1+1/2,x2+1/2,x3+1/2,-x4+1/2 _cell_length_a 8.311 _cell_length_b 21.719 _cell_length_c 16.600 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2996.41 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.69400 0.00000 0.00000 _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 7.252 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 5944 _exptl_absorpt_coefficient_mu 34.957 _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 #======================================================================= # EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_reflns_number ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_limit_index_m_1_min ? _diffrn_reflns_limit_index_m_1_max ? _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # REFINEMENT DATA _reflns_number_total 5117 _reflns_number_gt 1439 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0833 _refine_ls_wR_factor_gt 0.0704 _refine_ls_R_factor_all 0.2467 _refine_ls_wR_factor_ref 0.0789 _refine_ls_goodness_of_fit_ref 2.43 _refine_ls_goodness_of_fit_gt 4.17 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 5117 _refine_ls_number_parameters 87 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0I^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0258 _refine_ls_shift/su_mean 0.0025 _refine_diff_density_max 11.83 _refine_diff_density_min -13.17 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 215.94 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Sc 0.252 0.372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Mg 0.049 0.036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Cu 0.320 1.265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ga 0.231 1.608 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Mg 0.15899(6) 0.30665(3) -0.11726(3) Uiso 0.00869(14) 32 1 d . . . Cu2 Mg 0.22332(6) 0.07949(3) -0.11188(4) Uiso 0.01029(14) 32 1 d . . . Cu3 Mg 0.16497(10) 0.15607(5) 0 Uiso 0.0086(2) 16 1 d . . . Cu4 Mg 0 0.5 -0.09317(7) Uiso 0.0089(4) 8 1 d . . . Cu5 Mg 0 0 -0.13144(8) Uiso 0.0133(3) 8 1 d . . . Cu6 Mg 0 0.06224(7) 0 Uiso 0.0097(3) 8 1 d . . . Cu8 Mg 0.25715(14) 0 0 Uiso 0.0094(3) 8 1 d . . . Ga1 Cu 0.24585(10) 0.13297(5) -0.25 Uiso 0.0154(2) 16 1 d . . . Ga2 Cu 0 0.40477(4) -0.17419(5) Uiso 0.01144(18) 16 1 d . . . Ga3 Cu 0.5 0.42891(6) -0.25 Uiso 0.0108(3) 8 1 d . . . Ga4 Cu 0 0.30205(7) -0.25 Uiso 0.0148(3) 8 1 d . . . Ga5 Cu 0.25 0.25 -0.25 Uiso 0.0079(2) 8 1 d . . . Sc1 Sc 0 0.18482(7) -0.14757(8) Uiso 0.0098(3) 16 1 d . . . Sc2 Sc 0 0.38704(11) 0 Uiso 0.0098(5) 8 1 d . . . Sc3 Sc 0.29912(19) 0 -0.25 Uiso 0.0092(5) 8 1 d . . . Cu7 Mg 0.5 0.7584(2) 0 Uiso 0.0010(3) 8 1 d . . . Ga6 Cu 0.25 0.75 0 Uiso 0.0049(16) 8 0.894(14) d . . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.69400 0.00000 0.00000 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Cu1x1 Cu1 x 1 Cu1y1 Cu1 y 1 Cu1z1 Cu1 z 1 Cu2x1 Cu2 x 1 Cu2y1 Cu2 y 1 Cu2z1 Cu2 z 1 Cu3x1 Cu3 x 1 Cu3y1 Cu3 y 1 Cu3z1 Cu3 z 1 Cu4x1 Cu4 x 1 Cu4y1 Cu4 y 1 Cu4z1 Cu4 z 1 Cu5x1 Cu5 x 1 Cu5y1 Cu5 y 1 Cu5z1 Cu5 z 1 Cu6x1 Cu6 x 1 Cu6y1 Cu6 y 1 Cu6z1 Cu6 z 1 Cu8x1 Cu8 x 1 Cu8y1 Cu8 y 1 Cu8z1 Cu8 z 1 Ga1x1 Ga1 x 1 Ga1y1 Ga1 y 1 Ga1z1 Ga1 z 1 Ga2x1 Ga2 x 1 Ga2y1 Ga2 y 1 Ga2z1 Ga2 z 1 Ga3x1 Ga3 x 1 Ga3y1 Ga3 y 1 Ga3z1 Ga3 z 1 Ga4x1 Ga4 x 1 Ga4y1 Ga4 y 1 Ga4z1 Ga4 z 1 Ga5x1 Ga5 x 1 Ga5y1 Ga5 y 1 Ga5z1 Ga5 z 1 Sc1x1 Sc1 x 1 Sc1y1 Sc1 y 1 Sc1z1 Sc1 z 1 Sc2x1 Sc2 x 1 Sc2y1 Sc2 y 1 Sc2z1 Sc2 z 1 Sc3x1 Sc3 x 1 Sc3y1 Sc3 y 1 Sc3z1 Sc3 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cu1x1 0.0013(3) 0.0015(3) Cu1y1 -0.00103(15) -0.00157(15) Cu1z1 0.00120(18) 0.00155(18) Cu2x1 0.0006(3) 0.0007(3) Cu2y1 0.00120(14) 0.00149(16) Cu2z1 0.00026(17) 0.0014(2) Cu3x1 0.0051(4) -0.0019(5) Cu3y1 0.00761(16) 0.0045(2) Cu3z1 0 0 Cu4x1 0 -0.0157(5) Cu4y1 0 0 Cu4z1 -0.0015(4) 0 Cu5x1 0 0.0028(7) Cu5y1 0 0 Cu5z1 0.0030(4) 0 Cu6x1 0 -0.0012(6) Cu6y1 0.0080(2) 0 Cu6z1 0 0 Cu8x1 -0.0059(7) -0.0074(5) Cu8y1 0 0 Cu8z1 0 0 Ga1x1 0 0 Ga1y1 0 0 Ga1z1 -0.0001(2) -0.0010(3) Ga2x1 0 0.0010(4) Ga2y1 -0.00138(19) 0 Ga2z1 0.0001(2) 0 Ga3x1 0 0 Ga3y1 0 0 Ga3z1 0.0056(3) 0 Ga4x1 0 0 Ga4y1 0 0 Ga4z1 0.0028(3) 0 Ga5x1 0 0 Ga5y1 0 0 Ga5z1 -0.0018(3) 0 Sc1x1 0 -0.0004(7) Sc1y1 0.0001(3) 0 Sc1z1 -0.0007(4) 0 Sc2x1 0 0.0042(10) Sc2y1 0.0029(4) 0 Sc2z1 0 0 Sc3x1 0 0 Sc3y1 0 0 Sc3z1 0.0047(5) 0.0049(5) loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w Cu7 -0.0277(9) -0.0104(7) 0 0 0.474(5) Ga6 -0.2937(19) -0.0091(4) 0 0.5 0.803(8) #======================================================================= # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Cu1 Cu1 . 15_555 2.886(4) 2.867(4) 2.903(4) yes Cu1 Cu1 . 8_555 2.640(4) 2.607(4) 2.672(4) yes Cu1 Cu2 . 15_555 2.659(5) 2.592(5) 2.725(5) yes Cu1 Cu3 . 12_555 2.568(4) 2.493(4) 2.645(4) yes Cu1 Ga1 . 28_554 2.681(5) 2.652(5) 2.710(5) yes Cu1 Ga2 . . 2.677(4) 2.649(4) 2.704(5) yes Cu1 Ga4 . . 2.569(4) 2.560(3) 2.578(3) yes Cu1 Ga5 . . 2.633(4) 2.606(5) 2.659(5) yes Cu1 Sc1 . . 2.997(5) 2.975(7) 3.020(7) yes Cu1 Sc1 . 10_555 2.881(4) 2.870(5) 2.893(4) yes Cu1 Sc2 . . 2.928(5) 2.880(6) 2.976(6) yes Cu1 Cu7 . 9_445 2.556(4) 2.387(7) 2.774(8) yes Cu1 Ga6 . 9_445 4.214(5) 2.419(8) 6.280(15) yes Cu1 Ga6 . 2_565 2.770(5) 2.310(3) 3.944(13) yes Cu2 Cu3 . . 2.540(4) 2.460(4) 2.621(4) yes Cu2 Cu4 . 9_545 2.889(3) 2.802(4) 2.980(4) yes Cu2 Cu5 . . 2.553(4) 2.518(3) 2.588(3) yes Cu2 Cu6 . . 2.651(4) 2.624(3) 2.682(3) yes Cu2 Cu8 . . 2.550(3) 2.542(3) 2.557(3) yes Cu2 Ga1 . . 2.575(5) 2.554(6) 2.596(6) yes Cu2 Ga2 . 10_555 2.542(3) 2.539(4) 2.544(3) yes Cu2 Ga3 . 10_455 2.953(4) 2.905(5) 3.002(5) yes Cu2 Sc1 . . 3.001(5) 2.981(6) 3.022(6) yes Cu2 Sc3 . . 2.936(8) 2.876(7) 2.997(8) yes Cu3 Cu3 . 6_555 2.740(5) 2.696(5) 2.781(5) yes Cu3 Cu6 . . 2.453(5) 2.401(5) 2.505(5) yes Cu3 Sc1 . . 2.876(4) 2.854(4) 2.901(6) yes Cu3 Sc1 . 3_555 2.876(4) 2.854(4) 2.901(6) yes Cu3 Sc2 . 10_555 2.937(6) 2.882(7) 2.995(7) yes Cu3 Cu7 . 9_445 2.512(7) 2.459(5) 2.659(14) yes Cu3 Ga6 . 9_445 4.162(6) 2.514(11) 6.093(16) yes Cu3 Ga6 . 2_565 2.596(6) 2.266(4) 3.496(15) yes Cu4 Cu8 . 9_455 2.540(5) 2.494(6) 2.587(6) yes Cu4 Cu8 . 12_555 2.540(5) 2.494(6) 2.587(6) yes Cu4 Ga2 . . 2.467(3) 2.454(6) 2.476(5) yes Cu4 Ga2 . 2_565 2.467(3) 2.454(6) 2.476(5) yes Cu4 Sc2 . . 2.899(5) 2.858(9) 2.937(9) yes Cu4 Sc2 . 2_565 2.899(5) 2.858(9) 2.937(9) yes Cu4 Sc3 . 9_455 3.090(8) 2.926(8) 3.255(8) yes Cu4 Sc3 . 28_554 3.090(8) 2.926(8) 3.255(8) yes Cu5 Cu6 . . 2.568(4) 2.521(6) 2.620(6) yes Cu5 Cu6 . 2_555 2.568(4) 2.521(6) 2.620(6) yes Cu5 Cu8 . . 3.050(5) 2.962(6) 3.140(6) yes Cu5 Cu8 . 4_555 3.050(5) 2.962(6) 3.140(6) yes Cu5 Ga3 . 9_445 2.499(4) 2.466(6) 2.533(6) yes Cu5 Ga3 . 10_455 2.499(4) 2.466(6) 2.533(6) yes Cu6 Cu6 . 2_555 2.704(4) 2.352(7) 3.049(7) yes Cu6 Cu8 . . 2.530(6) 2.492(5) 2.567(4) yes Cu6 Cu8 . 4_555 2.530(6) 2.492(5) 2.567(4) yes Ga1 Ga2 . 10_555 2.589(3) 2.570(3) 2.608(3) yes Ga1 Ga2 . 28_554 2.589(3) 2.570(3) 2.608(3) yes Ga1 Ga3 . 10_455 2.4440(12) 2.4428(12) 2.4452(12) yes Ga1 Ga4 . 10_555 2.5373(12) 2.5372(12) 2.5375(12) yes Ga1 Ga5 . . 2.5391(11) 2.5390(11) 2.5392(11) yes Ga1 Sc1 . . 2.884(5) 2.877(5) 2.891(5) yes Ga1 Sc1 . 19_554 2.884(5) 2.877(5) 2.891(5) yes Ga1 Sc3 . . 2.9197(11) 2.9184(11) 2.9210(12) yes Ga2 Ga2 . 19_554 2.516(3) 2.5152(12) 2.516(6) yes Ga2 Ga4 . . 2.558(3) 2.511(5) 2.607(5) yes Ga2 Sc2 . . 2.916(2) 2.903(4) 2.930(4) yes Ga2 Sc3 . 9_455 2.939(5) 2.888(4) 2.990(5) yes Ga2 Sc3 . 28_554 2.939(5) 2.888(4) 2.990(5) yes Ga3 Sc1 . 10_555 2.997(4) 2.939(8) 3.055(8) yes Ga3 Sc1 . 28_554 2.996(4) 2.939(8) 3.055(8) yes Ga3 Sc3 . 9_555 2.9232(16) 2.9229(16) 2.9235(16) yes Ga3 Sc3 . 28_554 2.9232(16) 2.9229(16) 2.9235(16) yes Ga4 Ga5 . . 2.3630(7) 2.3626(7) 2.3635(7) yes Ga4 Ga5 . 10_455 2.3630(7) 2.3626(7) 2.3635(7) yes Sc1 Cu7 . 9_445 2.933(6) 2.819(7) 3.056(9) yes Sc1 Ga6 . 9_445 3.725(6) 2.907(4) 5.255(14) yes Sc1 Ga6 . 2_565 3.725(6) 2.907(4) 5.255(14) yes Sc2 Cu7 . 9_445 2.837(10) 2.593(14) 3.028(14) yes Sc2 Ga6 . 9_445 3.800(8) 2.773(8) 5.534(15) yes Sc2 Ga6 . 2_565 3.800(8) 2.773(8) 5.534(15) yes Cu7 Ga6 . . 3.655(8) 2.904(8) 4.411(15) yes Cu7 Ga6 . 10_565 3.648(8) 2.848(8) 4.453(16) yes Ga6 Ga6 . 10_465 3.639(11) 2.043(4) 8.117(17) yes Ga6 Ga6 . 10_565 3.516(11) 2.043(4) 8.117(17) yes #======================================================================= data_cmmm_Cu14-50Ga7-61Mg0-50Sc4 #======================================================================= _audit_creation_method SHELXL-97 _chemical_formula_sum 'Cu14.50 Ga7.61 Mg0.50 Sc4' _chemical_formula_weight 1643.82 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sc' 'Sc' 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ga' 'Ga' 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'C m m m' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 -x,y,-z 4 x,-y,-z 5 x+1/2,y+1/2,z 6 -x+1/2,-y+1/2,z 7 -x+1/2,y+1/2,-z 8 x+1/2,-y+1/2,-z 9 -x,-y,-z 10 x,y,-z 11 x,-y,z 12 -x,y,z 13 -x+1/2,-y+1/2,-z 14 x+1/2,y+1/2,-z 15 x+1/2,-y+1/2,z 16 -x+1/2,y+1/2,z _cell_length_a 8.3108(17) _cell_length_b 21.719(4) _cell_length_c 8.3004(17) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1498.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_type_of_structure cryst _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 7.288 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2986 _exptl_absorpt_coefficient_mu 35.149 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4725 _diffrn_reflns_av_R_equivalents 0.0305 _diffrn_reflns_av_unetI/netI 0.0285 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 28.27 _reflns_number_total 1042 _reflns_number_gt 976 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ;Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+27.7198P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00036(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1042 _refine_ls_number_parameters 90 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0300 _refine_ls_R_factor_gt 0.0272 _refine_ls_wR_factor_ref 0.0684 _refine_ls_wR_factor_gt 0.0670 _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_restrained_S_all 1.092 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ga1 Ga 0.24606(11) 0.13293(4) 0.5000 0.0137(2) Uani 1 2 d S . . . Ga2 Ga 0.0000 0.40487(4) 0.34810(10) 0.0112(2) Uani 1 2 d S . . . Ga3 Ga 0.5000 0.42853(6) 0.5000 0.0125(3) Uani 1 4 d S . . . Ga4 Ga 0.0000 0.30210(6) 0.5000 0.0139(3) Uani 1 4 d S . . . Ga5 Ga 0.2500 0.2500 0.5000 0.0080(3) Uani 1 4 d S . . . Ga6 Ga 0.2500 0.2500 0.0000 0.61(5) Uani 0.608(16) 4 d S P . . Cu1 Cu 0.15897(8) 0.30661(3) 0.23436(8) 0.01001(18) Uani 1 1 d . . . . Cu2 Cu 0.22331(8) 0.07958(3) 0.22369(8) 0.01112(19) Uani 1 1 d . . . . Cu3 Cu 0.16526(12) 0.15655(5) 0.0000 0.0167(3) Uani 1 2 d S . . . Cu4 Cu 0.0000 0.5000 0.18655(17) 0.0124(3) Uani 1 4 d S . . . Cu5 Cu 0.0000 0.0000 0.26258(18) 0.0150(3) Uani 1 4 d S . . . Cu6 Cu 0.0000 0.06228(7) 0.0000 0.0163(3) Uani 1 4 d S . . . Cu7 Cu 0.0000 0.25918(14) 0.0000 0.0175(10) Uani 0.50(2) 4 d S P . . Mg7 Mg 0.0000 0.25918(14) 0.0000 0.0175(10) Uani 0.50(2) 4 d S P . . Cu8 Cu 0.25719(17) 0.0000 0.0000 0.0115(3) Uani 1 4 d S . . . Sc1 Sc 0.0000 0.18491(7) 0.29607(18) 0.0092(3) Uani 1 2 d S . . . Sc2 Sc 0.0000 0.38713(10) 0.0000 0.0109(4) Uani 1 4 d S . . . Sc3 Sc 0.2988(3) 0.0000 0.5000 0.0111(4) Uani 1 4 d S . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ga1 0.0124(4) 0.0142(5) 0.0146(5) 0.000 0.000 -0.0003(3) Ga2 0.0107(4) 0.0123(4) 0.0107(4) 0.0012(3) 0.000 0.000 Ga3 0.0085(6) 0.0086(6) 0.0204(7) 0.000 0.000 0.000 Ga4 0.0116(6) 0.0140(6) 0.0161(6) 0.000 0.000 0.000 Ga5 0.0073(5) 0.0076(6) 0.0092(6) 0.000 0.000 0.0014(4) Ga6 1.80(15) 0.012(2) 0.011(2) 0.000 0.000 -0.086(12) Cu1 0.0077(3) 0.0127(3) 0.0097(3) 0.0034(2) -0.0004(2) -0.0015(2) Cu2 0.0113(4) 0.0124(3) 0.0096(4) -0.0011(2) -0.0017(3) -0.0013(3) Cu3 0.0113(5) 0.0334(6) 0.0053(5) 0.000 0.000 0.0051(4) Cu4 0.0236(7) 0.0044(6) 0.0093(6) 0.000 0.000 0.000 Cu5 0.0141(7) 0.0136(7) 0.0172(7) 0.000 0.000 0.000 Cu6 0.0085(7) 0.0295(8) 0.0108(7) 0.000 0.000 0.000 Cu7 0.036(2) 0.0098(13) 0.0068(12) 0.000 0.000 0.000 Mg7 0.036(2) 0.0098(13) 0.0068(12) 0.000 0.000 0.000 Cu8 0.0140(7) 0.0084(6) 0.0122(7) 0.000 0.000 0.000 Sc1 0.0075(6) 0.0119(7) 0.0082(7) 0.0009(5) 0.000 0.000 Sc2 0.0118(10) 0.0123(10) 0.0086(10) 0.000 0.000 0.000 Sc3 0.0090(9) 0.0084(10) 0.0159(11) 0.000 0.000 0.000 _geom_special_details ;All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Ga1 Ga3 2.4420(12) 13_556 ? Ga1 Ga4 2.5388(12) 13_556 ? Ga1 Ga5 2.5428(10) . ? Ga1 Cu2 2.5765(9) . ? Ga1 Cu2 2.5765(9) 10_556 ? Ga1 Ga2 2.5918(10) 13_556 ? Ga1 Ga2 2.5918(10) 6 ? Ga1 Cu1 2.6849(9) 13_556 ? Ga1 Cu1 2.6849(9) 6 ? Ga1 Sc1 2.8847(13) . ? Ga1 Sc1 2.8847(13) 10_556 ? Ga1 Sc3 2.9203(11) . ? Ga2 Cu4 2.4632(12) . ? Ga2 Ga2 2.5217(18) 10_556 ? Ga2 Cu2 2.5433(9) 15_455 ? Ga2 Cu2 2.5433(9) 6 ? Ga2 Ga4 2.5636(15) . ? Ga2 Ga1 2.5918(10) 13_556 ? Ga2 Ga1 2.5918(10) 15_455 ? Ga2 Cu1 2.6816(11) 12 ? Ga2 Cu1 2.6816(11) . ? Ga2 Sc2 2.9149(11) . ? Ga2 Sc3 2.9418(15) 13_556 ? Ga2 Sc3 2.9418(15) 5_455 ? Ga3 Ga1 2.4420(12) 13_556 ? Ga3 Ga1 2.4420(12) 15 ? Ga3 Cu5 2.5087(14) 13_556 ? Ga3 Cu5 2.5087(14) 5 ? Ga3 Sc3 2.929(2) 5 ? Ga3 Sc3 2.929(2) 13_556 ? Ga3 Cu2 2.9556(8) 6 ? Ga3 Cu2 2.9556(8) 8_556 ? Ga3 Cu2 2.9556(8) 15 ? Ga3 Cu2 2.9556(8) 13_556 ? Ga3 Sc1 2.9892(18) 6 ? Ga3 Sc1 2.9892(18) 13_556 ? Ga4 Ga5 2.3658(7) 3_556 ? Ga4 Ga5 2.3658(7) . ? Ga4 Ga1 2.5388(12) 13_556 ? Ga4 Ga1 2.5388(12) 15_455 ? Ga4 Ga2 2.5636(15) 10_556 ? Ga4 Cu1 2.5723(8) 12 ? Ga4 Cu1 2.5723(8) 10_556 ? Ga4 Cu1 2.5723(8) 3_556 ? Ga4 Cu1 2.5723(8) . ? Ga4 Sc1 3.0566(19) . ? Ga4 Sc1 3.0566(19) 10_556 ? Ga5 Ga4 2.3658(7) 13_556 ? Ga5 Ga1 2.5428(10) 13_556 ? Ga5 Cu1 2.6355(8) 10_556 ? Ga5 Cu1 2.6355(8) 6 ? Ga5 Cu1 2.6355(8) 13_556 ? Ga5 Cu1 2.6355(7) . ? Ga5 Sc1 3.0299(12) . ? Ga5 Sc1 3.0299(12) 13_556 ? Ga5 Sc1 3.0299(12) 10_556 ? Ga5 Sc1 3.0299(12) 6 ? Ga6 Mg7 2.0873(5) 13 ? Ga6 Cu7 2.0873(5) 13 ? Ga6 Cu7 2.0873(5) . ? Ga6 Cu3 2.1483(12) 13 ? Ga6 Cu3 2.1483(12) . ? Ga6 Cu1 2.4224(8) 13 ? Ga6 Cu1 2.4224(8) . ? Ga6 Cu1 2.4224(8) 10 ? Ga6 Cu1 2.4224(8) 6 ? Cu1 Cu3 2.5609(10) 13 ? Cu1 Cu7 2.5672(14) . ? Cu1 Cu1 2.6424(14) 12 ? Cu1 Cu2 2.6598(11) 6 ? Cu1 Ga1 2.6849(9) 13_556 ? Cu1 Sc1 2.8860(9) 6 ? Cu1 Cu1 2.8872(14) 6 ? Cu2 Ga2 2.5433(9) 6 ? Cu2 Cu3 2.5445(11) . ? Cu2 Cu8 2.5523(8) . ? Cu2 Cu5 2.5566(8) . ? Cu2 Cu6 2.6520(8) . ? Cu2 Cu1 2.6598(10) 6 ? Cu2 Cu4 2.8932(8) 5_545 ? Cu2 Sc3 2.9397(9) . ? Cu2 Ga3 2.9556(8) 13_556 ? Cu2 Sc1 3.0064(14) . ? Cu2 Sc2 3.0427(9) 13 ? Cu3 Cu6 2.4654(18) . ? Cu3 Cu2 2.5445(11) 10 ? Cu3 Cu1 2.5609(10) 6 ? Cu3 Cu1 2.5609(10) 13 ? Cu3 Cu7 2.618(3) . ? Cu3 Cu3 2.747(2) 3 ? Cu3 Sc1 2.8818(15) 10 ? Cu3 Sc1 2.8818(15) . ? Cu3 Sc2 2.9393(13) 13 ? Cu4 Ga2 2.4632(12) 2_565 ? Cu4 Cu8 2.5436(15) 5_455 ? Cu4 Cu8 2.5436(15) 13 ? Cu4 Cu2 2.8932(8) 16 ? Cu4 Cu2 2.8932(8) 15_455 ? Cu4 Cu2 2.8932(8) 5_455 ? Cu4 Cu2 2.8932(8) 6 ? Cu4 Sc2 2.900(2) . ? Cu4 Sc2 2.900(2) 9_565 ? Cu4 Sc3 3.0926(17) 13_556 ? Cu4 Sc3 3.0926(17) 5_455 ? Cu5 Ga3 2.5087(14) 13_556 ? Cu5 Ga3 2.5087(14) 5_445 ? Cu5 Cu2 2.5566(8) 2 ? Cu5 Cu2 2.5566(8) 12 ? Cu5 Cu2 2.5566(8) 11 ? Cu5 Cu6 2.5652(16) 9 ? Cu5 Cu6 2.5652(16) . ? Cu5 Cu8 3.0527(15) 9 ? Cu5 Cu8 3.0527(15) . ? Cu5 Sc3 3.170(2) . ? Cu5 Sc3 3.170(2) 9_556 ? Cu6 Cu3 2.4654(18) 3 ? Cu6 Cu8 2.5295(15) 9 ? Cu6 Cu8 2.5295(15) . ? Cu6 Cu5 2.5652(16) 9 ? Cu6 Cu2 2.6520(8) 3 ? Cu6 Cu2 2.6520(8) 12 ? Cu6 Cu2 2.6520(8) 10 ? Cu6 Cu6 2.705(3) 9 ? Cu7 Ga6 2.0873(5) 3 ? Cu7 Cu1 2.5672(15) 3 ? Cu7 Cu1 2.5672(15) 12 ? Cu7 Cu1 2.5672(15) 10 ? Cu7 Cu3 2.618(3) 3 ? Cu7 Sc2 2.779(4) . ? Cu7 Sc1 2.940(2) 10 ? Cu7 Sc1 2.940(2) . ? Cu8 Cu6 2.5295(15) 9 ? Cu8 Cu4 2.5436(14) 5_545 ? Cu8 Cu4 2.5436(14) 13 ? Cu8 Cu2 2.5523(8) 4 ? Cu8 Cu2 2.5523(8) 11 ? Cu8 Cu2 2.5523(8) 10 ? Cu8 Cu5 3.0527(15) 9 ? Cu8 Sc2 3.1752(19) 13 ? Cu8 Sc2 3.1752(19) 5_545 ? Sc1 Cu3 2.8818(15) 3 ? Sc1 Ga1 2.8847(13) 3_556 ? Sc1 Cu1 2.8860(9) 6 ? Sc1 Cu1 2.8860(9) 15_455 ? Sc1 Ga3 2.9892(18) 13_556 ? Sc1 Cu1 2.9990(15) 12 ? Sc1 Cu2 3.0064(14) 12 ? Sc2 Cu4 2.900(2) 9_565 ? Sc2 Ga2 2.9149(11) 10 ? Sc2 Cu1 2.9305(14) 3 ? Sc2 Cu1 2.9305(14) 10 ? Sc2 Cu1 2.9305(14) 12 ? Sc2 Cu3 2.9393(13) 15_455 ? Sc2 Cu3 2.9393(13) 13 ? Sc3 Ga1 2.9203(11) 11 ? Sc3 Ga3 2.929(2) 5_445 ? Sc3 Ga3 2.929(2) 13_556 ? Sc3 Cu2 2.9397(9) 11 ? Sc3 Cu2 2.9397(9) 10_556 ? Sc3 Cu2 2.9397(9) 4_556 ? Sc3 Ga2 2.9418(15) 13_556 ? Sc3 Ga2 2.9418(15) 6 ? Sc3 Ga2 2.9418(15) 5_545 ? Sc3 Ga2 2.9418(15) 14_546 ? _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 28.27 _diffrn_measured_fraction_theta_full 0.961 _refine_diff_density_max 1.144 _refine_diff_density_min -1.352 _refine_diff_density_rms 0.273 #======================================================================= data_cmmm_Cu14-76Ga7-51Sc4 #======================================================================= _audit_creation_method SHELXL-97 _chemical_formula_sum 'Cu14.76 Ga7.51 Sc4' _chemical_formula_weight 1640.80 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Sc' 'Sc' 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ga' 'Ga' 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'C m m m' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 -x,y,-z 4 x,-y,-z 5 x+1/2,y+1/2,z 6 -x+1/2,-y+1/2,z 7 -x+1/2,y+1/2,-z 8 x+1/2,-y+1/2,-z 9 -x,-y,-z 10 x,y,-z 11 x,-y,z 12 -x,y,z 13 -x+1/2,-y+1/2,-z 14 x+1/2,y+1/2,-z 15 x+1/2,-y+1/2,z 16 -x+1/2,y+1/2,z _cell_length_a 8.3138(17) _cell_length_b 21.729(4) _cell_length_c 8.2981(17) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1499.1(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_type_of_structure cryst _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 7.270 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2979 _exptl_absorpt_coefficient_mu 35.280 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4729 _diffrn_reflns_av_R_equivalents 0.0345 _diffrn_reflns_av_unetI/netI 0.0326 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 1.87 _diffrn_reflns_theta_max 28.15 _reflns_number_total 1041 _reflns_number_gt 943 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ;Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+39.1825P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1041 _refine_ls_number_parameters 89 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0346 _refine_ls_R_factor_gt 0.0299 _refine_ls_wR_factor_ref 0.0666 _refine_ls_wR_factor_gt 0.0649 _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_restrained_S_all 1.108 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.15886(9) 0.30650(3) 0.23384(9) 0.00876(18) Uani 1 1 d . . . . Cu2 Cu 0.22309(9) 0.07975(4) 0.22348(9) 0.00931(19) Uani 1 1 d . . . . Cu3 Cu 0.16585(14) 0.15706(6) 0.0000 0.0145(3) Uani 1 2 d S . . . Cu4 Cu 0.0000 0.5000 0.18655(19) 0.0116(3) Uani 1 4 d S . . . Cu5 Cu 0.0000 0.0000 0.2622(2) 0.0131(3) Uani 1 4 d S . . . Cu6 Cu 0.0000 0.06250(8) 0.0000 0.0146(4) Uani 1 4 d S . . . Cu7 Cu 0.0000 0.25908(14) 0.0000 0.0176(10) Uani 0.755(15) 4 d S P . . Cu8 Cu 0.25730(19) 0.0000 0.0000 0.0098(3) Uani 1 4 d S . . . Ga1 Ga 0.24605(13) 0.13303(5) 0.5000 0.0125(2) Uani 1 2 d S . . . Ga2 Ga 0.0000 0.40506(4) 0.34819(12) 0.0098(2) Uani 1 2 d S . . . Ga3 Ga 0.5000 0.42808(6) 0.5000 0.0117(3) Uani 1 4 d S . . . Ga4 Ga 0.0000 0.30210(7) 0.5000 0.0128(3) Uani 1 4 d S . . . Ga5 Ga 0.2500 0.2500 0.5000 0.0070(3) Uani 1 4 d S . . . Ga6 Ga 0.2500 0.2500 0.0000 0.49(5) Uani 0.507(17) 4 d S P . . Sc1 Sc 0.0000 0.18497(8) 0.2959(2) 0.0079(3) Uani 1 2 d S . . . Sc2 Sc 0.0000 0.38732(11) 0.0000 0.0090(5) Uani 1 4 d S . . . Sc3 Sc 0.2981(3) 0.0000 0.5000 0.0083(5) Uani 1 4 d S . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0067(4) 0.0111(4) 0.0085(4) 0.0035(3) -0.0005(3) -0.0016(3) Cu2 0.0092(4) 0.0106(4) 0.0081(4) -0.0009(3) -0.0017(3) -0.0012(3) Cu3 0.0101(5) 0.0299(7) 0.0034(5) 0.000 0.000 0.0054(5) Cu4 0.0227(9) 0.0044(7) 0.0076(7) 0.000 0.000 0.000 Cu5 0.0110(8) 0.0117(7) 0.0166(8) 0.000 0.000 0.000 Cu6 0.0074(7) 0.0273(9) 0.0092(8) 0.000 0.000 0.000 Cu7 0.038(2) 0.0081(13) 0.0071(12) 0.000 0.000 0.000 Cu8 0.0125(7) 0.0074(7) 0.0094(7) 0.000 0.000 0.000 Ga1 0.0109(5) 0.0130(5) 0.0137(5) 0.000 0.000 -0.0005(4) Ga2 0.0097(5) 0.0105(5) 0.0093(5) 0.0011(4) 0.000 0.000 Ga3 0.0065(6) 0.0067(6) 0.0219(8) 0.000 0.000 0.000 Ga4 0.0112(7) 0.0118(7) 0.0155(7) 0.000 0.000 0.000 Ga5 0.0069(6) 0.0056(6) 0.0086(6) 0.000 0.000 0.0014(5) Ga6 1.46(14) 0.007(3) 0.009(3) 0.000 0.000 -0.070(13) Sc1 0.0062(7) 0.0109(8) 0.0065(7) 0.0008(6) 0.000 0.000 Sc2 0.0110(12) 0.0101(11) 0.0059(11) 0.000 0.000 0.000 Sc3 0.0041(10) 0.0058(10) 0.0149(12) 0.000 0.000 0.000 _geom_special_details ;All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Ga6 2.4180(8) . ? Cu1 Cu3 2.5527(11) 13 ? Cu1 Cu7 2.5634(15) . ? Cu1 Ga4 2.5751(8) . ? Cu1 Ga5 2.6380(8) . ? Cu1 Cu1 2.6414(16) 12 ? Cu1 Cu2 2.6610(12) 6 ? Cu1 Ga1 2.6888(10) 13_556 ? Cu1 Ga2 2.6891(12) . ? Cu1 Cu1 2.8854(16) 6 ? Cu1 Sc1 2.8885(10) 6 ? Cu1 Sc2 2.9316(16) . ? Cu2 Ga2 2.5456(9) 6 ? Cu2 Cu3 2.5472(12) . ? Cu2 Cu8 2.5540(8) . ? Cu2 Cu5 2.5585(9) . ? Cu2 Ga1 2.5772(10) . ? Cu2 Cu6 2.6494(9) . ? Cu2 Cu1 2.6610(12) 6 ? Cu2 Cu4 2.8977(9) 5_545 ? Cu2 Sc3 2.9422(10) . ? Cu2 Ga3 2.9553(9) 13_556 ? Cu2 Sc1 3.0048(15) . ? Cu2 Sc2 3.0416(10) 13 ? Cu3 Ga6 2.1373(14) . ? Cu3 Cu6 2.475(2) . ? Cu3 Cu2 2.5472(12) 10 ? Cu3 Cu1 2.5527(11) 6 ? Cu3 Cu1 2.5527(11) 13 ? Cu3 Cu7 2.611(3) . ? Cu3 Cu3 2.758(2) 3 ? Cu3 Sc1 2.8806(17) 10 ? Cu3 Sc1 2.8806(17) . ? Cu3 Sc2 2.9407(15) 13 ? Cu4 Ga2 2.4608(14) 2_565 ? Cu4 Ga2 2.4608(14) . ? Cu4 Cu8 2.5431(16) 5_455 ? Cu4 Cu8 2.5431(16) 13 ? Cu4 Sc2 2.897(2) . ? Cu4 Sc2 2.897(2) 9_565 ? Cu4 Cu2 2.8977(9) 16 ? Cu4 Cu2 2.8977(9) 15_455 ? Cu4 Cu2 2.8977(9) 6 ? Cu4 Cu2 2.8977(9) 5_455 ? Cu4 Sc3 3.0957(19) 13_556 ? Cu4 Sc3 3.0957(19) 5_455 ? Cu5 Ga3 2.5172(16) 13_556 ? Cu5 Ga3 2.5172(16) 5_445 ? Cu5 Cu2 2.5585(9) 2 ? Cu5 Cu2 2.5585(9) 12 ? Cu5 Cu2 2.5585(9) 11 ? Cu5 Cu6 2.5648(18) 9 ? Cu5 Cu6 2.5648(18) . ? Cu5 Cu8 3.0511(17) 9 ? Cu5 Cu8 3.0511(17) . ? Cu5 Sc3 3.168(2) . ? Cu5 Sc3 3.168(2) 9_556 ? Cu6 Cu3 2.475(2) 3 ? Cu6 Cu8 2.5339(17) 9 ? Cu6 Cu8 2.5339(17) . ? Cu6 Cu5 2.5648(18) 9 ? Cu6 Cu2 2.6494(9) 3 ? Cu6 Cu2 2.6494(9) 12 ? Cu6 Cu2 2.6494(9) 10 ? Cu6 Cu6 2.716(4) 9 ? Cu7 Ga6 2.0878(5) 3 ? Cu7 Ga6 2.0878(5) . ? Cu7 Cu1 2.5634(15) 3 ? Cu7 Cu1 2.5634(15) 10 ? Cu7 Cu1 2.5634(15) 12 ? Cu7 Cu3 2.611(3) 3 ? Cu7 Sc2 2.787(4) . ? Cu7 Sc1 2.936(2) 10 ? Cu7 Sc1 2.936(2) . ? Cu8 Cu6 2.5339(17) 9 ? Cu8 Cu4 2.5431(16) 5_545 ? Cu8 Cu4 2.5431(16) 13 ? Cu8 Cu2 2.5540(9) 4 ? Cu8 Cu2 2.5540(9) 11 ? Cu8 Cu2 2.5540(9) 10 ? Cu8 Cu5 3.0511(17) 9 ? Cu8 Sc2 3.173(2) 13 ? Cu8 Sc2 3.173(2) 5_545 ? Ga1 Ga3 2.4388(13) 13_556 ? Ga1 Ga4 2.5386(13) 13_556 ? Ga1 Ga5 2.5420(12) . ? Ga1 Cu2 2.5772(10) 10_556 ? Ga1 Ga2 2.5941(11) 13_556 ? Ga1 Ga2 2.5941(11) 6 ? Ga1 Cu1 2.6888(10) 13_556 ? Ga1 Cu1 2.6888(10) 6 ? Ga1 Sc1 2.8857(15) . ? Ga1 Sc1 2.8857(15) 10_556 ? Ga1 Sc3 2.9228(12) . ? Ga2 Ga2 2.519(2) 10_556 ? Ga2 Cu2 2.5456(10) 15_455 ? Ga2 Cu2 2.5456(10) 6 ? Ga2 Ga4 2.5675(17) . ? Ga2 Ga1 2.5940(11) 13_556 ? Ga2 Ga1 2.5941(11) 15_455 ? Ga2 Cu1 2.6891(12) 12 ? Ga2 Sc2 2.9149(12) . ? Ga2 Sc3 2.9430(16) 13_556 ? Ga2 Sc3 2.9430(16) 5_455 ? Ga3 Ga1 2.4388(13) 13_556 ? Ga3 Ga1 2.4388(13) 15 ? Ga3 Cu5 2.5172(16) 13_556 ? Ga3 Cu5 2.5172(16) 5 ? Ga3 Sc3 2.930(2) 5 ? Ga3 Sc3 2.930(2) 13_556 ? Ga3 Cu2 2.9553(9) 8_556 ? Ga3 Cu2 2.9553(9) 6 ? Ga3 Cu2 2.9553(9) 15 ? Ga3 Cu2 2.9553(9) 13_556 ? Ga3 Sc1 2.984(2) 6 ? Ga3 Sc1 2.984(2) 13_556 ? Ga4 Ga5 2.3668(8) 3_556 ? Ga4 Ga5 2.3668(8) . ? Ga4 Ga1 2.5386(14) 13_556 ? Ga4 Ga1 2.5386(13) 15_455 ? Ga4 Ga2 2.5675(17) 10_556 ? Ga4 Cu1 2.5751(9) 10_556 ? Ga4 Cu1 2.5751(8) 12 ? Ga4 Cu1 2.5751(9) 3_556 ? Ga4 Sc1 3.057(2) . ? Ga4 Sc1 3.057(2) 10_556 ? Ga5 Ga4 2.3668(8) 13_556 ? Ga5 Ga1 2.5420(12) 13_556 ? Ga5 Cu1 2.6380(8) 6 ? Ga5 Cu1 2.6380(8) 10_556 ? Ga5 Cu1 2.6380(8) 13_556 ? Ga5 Sc1 3.0307(13) . ? Ga5 Sc1 3.0307(13) 13_556 ? Ga5 Sc1 3.0307(13) 10_556 ? Ga5 Sc1 3.0307(13) 6 ? Ga6 Cu7 2.0878(5) 13 ? Ga6 Cu3 2.1373(14) 13 ? Ga6 Cu1 2.4180(8) 13 ? Ga6 Cu1 2.4180(8) 6 ? Ga6 Cu1 2.4180(8) 10 ? Sc1 Cu3 2.8806(17) 3 ? Sc1 Ga1 2.8857(15) 3_556 ? Sc1 Cu1 2.8885(10) 15_455 ? Sc1 Cu1 2.8885(10) 6 ? Sc1 Ga3 2.984(2) 13_556 ? Sc1 Cu1 2.9972(17) 12 ? Sc1 Cu2 3.0048(15) 12 ? Sc2 Cu4 2.897(2) 9_565 ? Sc2 Ga2 2.9149(12) 10 ? Sc2 Cu1 2.9316(16) 3 ? Sc2 Cu1 2.9316(16) 10 ? Sc2 Cu1 2.9316(16) 12 ? Sc2 Cu3 2.9407(15) 15_455 ? Sc2 Cu3 2.9407(15) 13 ? Sc2 Cu2 3.0416(10) 6 ? Sc3 Ga1 2.9228(12) 11 ? Sc3 Ga3 2.930(2) 5_445 ? Sc3 Ga3 2.930(2) 13_556 ? Sc3 Cu2 2.9422(10) 11 ? Sc3 Cu2 2.9422(10) 10_556 ? Sc3 Cu2 2.9422(10) 4_556 ? Sc3 Ga2 2.9430(16) 13_556 ? Sc3 Ga2 2.9430(16) 6 ? Sc3 Ga2 2.9430(16) 5_545 ? Sc3 Ga2 2.9430(16) 14_546 ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 28.15 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 1.128 _refine_diff_density_min -1.909 _refine_diff_density_rms 0.326