#------------------------------------------------------------------------------ #$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176467 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/32/98/4329802.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_4329802 loop_ _publ_author_name 'Oliver Osters' 'Tom Nilges' 'Michael Sch\"oneich' 'Peer Schmidt' 'Jan Rothballer' 'Florian Pielnhofer' 'Richard Weihrich' _publ_contact_author_address ; Fachgebiet Synthese und Charakterisierung innovativer Materialien (Dept. Chemie) Technische Universitaet Muenchen Lichtenbergstr. 4 85747 Garching Germany ; _publ_contact_author_email tom.nilges@lrz-muenchen.de _publ_contact_author_fax +49-(0)89-289-13762 _publ_contact_author_name 'Tom Nilges' _publ_contact_author_phone +49-(0)89-289-13110 _publ_section_title ; Cd4Cu7As, The First Representative of a Fully Ordered, Orthorhombically Distorted MgCu2 Laves Phase ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 8119 _journal_page_last 8127 _journal_paper_doi 10.1021/ic3005213 _journal_volume 51 _journal_year 2012 _chemical_formula_sum 'As Cd4 Cu7' _chemical_formula_weight 969.4 _chemical_melting_point 791 _chemical_name_systematic ' ?' _space_group_IT_number 58 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 58 _symmetry_space_group_name_Hall '-P 2 2n' _symmetry_space_group_name_H-M 'P n n m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.8833(7) _cell_length_b 7.1251(3) _cell_length_c 5.0895(3) _cell_measurement_reflns_used 9654 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 32.160 _cell_measurement_theta_min 4.125 _cell_volume 358.40(4) _diffrn_ambient_temperature 293(2) _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_measured_fraction_theta_full 0.99 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'IPDS Stoe 2T' _diffrn_measurement_method '??integration method??' _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_probe x-ray _diffrn_radiation_source x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.042 _diffrn_reflns_av_sigmaI/netI 0.0151 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 11780 _diffrn_reflns_theta_full 32.01 _diffrn_reflns_theta_max 32.01 _diffrn_reflns_theta_min 4.14 _diffrn_source 'sealed x-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_current 40 _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 36.41 _exptl_absorpt_correction_T_max 0.6581 _exptl_absorpt_correction_T_min 0.2360 _exptl_absorpt_correction_type numerical _exptl_crystal_colour black _exptl_crystal_density_diffrn 8.9798 _exptl_crystal_description isomorphic _exptl_crystal_F_000 856 _exptl_crystal_size_max 0.015 _exptl_crystal_size_mid 0.012 _exptl_crystal_size_min 0.009 _refine_diff_density_max 1.40 _refine_diff_density_min -1.54 _refine_ls_extinction_coef 0.029(2) _refine_ls_extinction_method 'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_all 1.29 _refine_ls_goodness_of_fit_gt 1.27 _refine_ls_number_constraints 0 _refine_ls_number_parameters 37 _refine_ls_number_reflns 632 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0247 _refine_ls_R_factor_gt 0.0175 _refine_ls_shift/su_max 0.0132 _refine_ls_shift/su_mean 0.0026 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details w=1/(\s^2^(I)+0.0004I^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_all 0.0410 _refine_ls_wR_factor_gt 0.0377 _reflns_number_gt 561 _reflns_number_total 632 _reflns_threshold_expression I>3\s(I) _cod_data_source_file ic3005213_si_002_1.cif _cod_data_source_block Cd4Cu7As _cod_original_formula_sum 'As1 Cd4 Cu7' _cod_database_code 4329802 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z+1/2 5 -x,-y,-z 6 x,y,-z 7 x+1/2,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z+1/2 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_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag Cd1 Cd 0.36893(3) 0.65455(5) 0 Uani 0.00997(9) 4 1 g Cd2 Cd 0.13315(3) 0.40202(4) 0 Uani 0.00983(9) 4 1 g As1 As 0.5 0.5 0.5 Uani 0.00854(14) 2 1 a Cu1 Cu 0.5 0 0 Uani 0.00862(17) 2 1 d Cu2 Cu 0.37862(3) 0.26119(5) 0.24555(6) Uani 0.00998(12) 8 1 h Cu3 Cu 0.24935(5) 0.01873(7) 0 Uani 0.00992(13) 4 1 g loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Cd1 Cd 0.00916(15) 0.01029(16) 0.01047(16) -0.00065(10) 0 0 Cd2 Cd 0.01044(14) 0.00880(15) 0.01026(15) -0.00023(9) 0 0 As1 As 0.0062(2) 0.0071(2) 0.0123(3) -0.0031(2) 0 0 Cu1 Cu 0.0075(3) 0.0061(3) 0.0122(3) 0.0013(2) 0 0 Cu2 Cu 0.0120(2) 0.00981(17) 0.0081(2) -0.00106(12) 0.00069(11) -0.00326(12) Cu3 Cu 0.0072(2) 0.0094(2) 0.0132(2) -0.00299(18) 0 0 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source As 0.0511 2.0283 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Cd -0.7834 1.2309 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Cu 0.3223 1.2833 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Cd1 Cd2 . 2.9441(5) Cd1 Cd2 3_554 3.0960(4) Cd1 Cd2 3_555 3.0960(4) Cd1 Cu1 1_565 2.7814(4) Cd1 Cu2 2_665 2.8543(5) Cd1 Cu2 3_555 2.8707(5) Cd1 Cu2 5_665 2.8543(5) Cd1 Cu2 8_554 2.8707(5) Cd1 Cu3 1_565 2.8513(6) Cd2 Cd2 2_565 2.9794(5) Cd2 Cu2 . 2.9076(5) Cd2 Cu2 3_555 2.8705(5) Cd2 Cu2 6_555 2.9076(5) Cd2 Cu2 8_554 2.8705(5) Cd2 Cu3 3_554 2.9182(4) Cd2 Cu3 3_555 2.9182(4) As1 Cu2 . 2.4518(4) As1 Cu2 2_665 2.4518(4) As1 Cu2 5_666 2.4518(4) As1 Cu2 6_556 2.4518(4) As1 Cu3 3_555 2.4680(6) As1 Cu3 4_555 2.4680(6) Cu1 Cu2 . 2.5425(4) Cu1 Cu2 2_655 2.5425(4) Cu1 Cu2 5_655 2.5425(4) Cu1 Cu2 6_555 2.5425(4) Cu1 Cu3 . 2.4808(6) Cu1 Cu3 2_655 2.4808(6) Cu2 Cu2 6_555 2.4995(5) Cu2 Cu2 6_556 2.5900(5) Cu2 Cu3 . 2.4857(5) Cu2 Cu3 3_555 2.5776(6)