#------------------------------------------------------------------------------ #$Date: 2014-07-29 01:57:52 +0300 (Tue, 29 Jul 2014) $ #$Revision: 120836 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/34/05/4340531.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_4340531 loop_ _publ_author_name 'Fischer, Andreas' 'Ekl\"of, Daniel' 'Benson, Daryn E.' 'Wu, Yang' 'Scheidt, Ernst-Wilhelm' 'Scherer, Wolfgang' 'H\"aussermann, Ulrich' _publ_section_title ; Synthesis, Structure, and Properties of the Electron-Poor II--V Semiconductor ZnAs ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 140728124658009 _journal_paper_doi 10.1021/ic501308q _journal_year 2014 _chemical_compound_source 'see text' _chemical_formula_moiety 'As Zn' _chemical_formula_sum 'As Zn' _chemical_formula_weight 140.3 _chemical_name_common 'zinc monoarsenide' _chemical_name_systematic ' ?' _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 5.6607(3) _cell_length_b 7.2774(4) _cell_length_c 7.5599(5) _cell_measurement_reflns_used 7903 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 60.545 _cell_measurement_theta_min 8.360 _cell_volume 311.43(3) _computing_cell_refinement 'APEX2 (Bruker AXS, 2009)' _computing_data_collection 'APEX2 (Bruker AXS, 2009)' _computing_data_reduction 'APEX2 (Bruker AXS, 2009)' _diffrn_ambient_temperature 100 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 66.7 _diffrn_measured_fraction_theta_full 0.98 _diffrn_measured_fraction_theta_max 0.96 _diffrn_measurement_device_type 'SMART APEX 2 CCD (Bruker)' _diffrn_measurement_method omega-scans _diffrn_radiation_monochromator 'montel multilayer optic (Incoatec)' _diffrn_radiation_probe x-ray _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Ag K\a' _diffrn_radiation_wavelength 0.56087 _diffrn_reflns_av_R_equivalents 0.0424 _diffrn_reflns_av_unetI/netI 0.0177 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 13833 _diffrn_reflns_theta_full 30.11 _diffrn_reflns_theta_max 30.54 _diffrn_reflns_theta_min 4.18 _diffrn_source 'MicroFocus IuS (Incoatec)' _diffrn_source_current 60mA _diffrn_source_voltage 50keV _exptl_absorpt_coefficient_mu 19.009 _exptl_absorpt_correction_T_max 0.6278 _exptl_absorpt_correction_T_min 0.3649 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'SADABS-2008/1-Bruker AXS, Karlsruhe 2009' _exptl_crystal_colour grey _exptl_crystal_density_diffrn 5.9827 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_description block _exptl_crystal_F_000 504 _exptl_crystal_size_max 0.074 _exptl_crystal_size_mid 0.058 _exptl_crystal_size_min 0.041 _refine_diff_density_max 1.08 _refine_diff_density_min -0.76 _refine_ls_extinction_coef 830(150) _refine_ls_extinction_method 'B-C type 2 (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 1.43 _refine_ls_goodness_of_fit_ref 1.43 _refine_ls_number_constraints 0 _refine_ls_number_parameters 20 _refine_ls_number_reflns 874 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0152 _refine_ls_R_factor_gt 0.0152 _refine_ls_shift/su_max 0.0009 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0225 _refine_ls_wR_factor_ref 0.0225 _reflns_number_gt 874 _reflns_number_total 928 _reflns_threshold_expression I>3\s(I) _[local]_cod_data_source_file ic501308q_si_002.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_Hall '-P 2ac 2ab ' _cod_depositor_comments ; The following automatic conversions were performed: '_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to /usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius ; _cod_database_code 4340531 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z 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 As1 As 0.13827(3) 0.07273(2) 0.10086(2) Uani 0.00448(5) 8 1 d Zn1 Zn 0.54016(3) 0.61934(3) 0.63509(2) Uani 0.00610(5) 8 1 d 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 As1 As 0.00450(8) 0.00388(9) 0.00507(8) 0.00005(4) 0.00001(4) -0.00004(4) Zn1 Zn 0.00692(9) 0.00504(10) 0.00634(9) 0.00067(5) 0.00035(5) 0.00037(5) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source As 0.2758 1.3314 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Zn 0.3242 0.9375 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle As1 As1 As1 5_555 6_455 83.519(7) As1 As1 As1 5_555 6_555 153.576(7) As1 As1 Zn1 5_555 2_564 101.394(8) As1 As1 Zn1 5_555 3_645 94.488(9) As1 As1 Zn1 5_555 4_456 96.577(8) As1 As1 Zn1 5_555 5_666 165.881(7) As1 As1 Zn1 5_555 6_445 39.718(5) As1 As1 Zn1 5_555 7_454 44.269(6) As1 As1 Zn1 5_555 7_554 112.344(8) As1 As1 Zn1 5_555 8_544 42.449(5) As1 As1 As1 6_455 6_555 102.909(7) As1 As1 Zn1 6_455 2_564 67.365(6) As1 As1 Zn1 6_455 3_645 170.420(7) As1 As1 Zn1 6_455 4_456 47.819(6) As1 As1 Zn1 6_455 5_666 92.936(6) As1 As1 Zn1 6_455 6_445 100.287(5) As1 As1 Zn1 6_455 7_454 40.088(4) As1 As1 Zn1 6_455 7_554 127.096(7) As1 As1 Zn1 6_455 8_544 112.439(6) As1 As1 Zn1 6_555 2_564 104.735(7) As1 As1 Zn1 6_555 3_645 83.026(8) As1 As1 Zn1 6_555 4_456 71.102(7) As1 As1 Zn1 6_555 5_666 40.536(4) As1 As1 Zn1 6_555 6_445 114.061(5) As1 As1 Zn1 6_555 7_454 132.626(6) As1 As1 Zn1 6_555 7_554 43.664(5) As1 As1 Zn1 6_555 8_544 144.209(6) Zn1 As1 Zn1 2_564 3_645 104.025(8) Zn1 As1 Zn1 2_564 4_456 109.427(9) Zn1 As1 Zn1 2_564 5_666 64.756(7) Zn1 As1 Zn1 2_564 6_445 141.112(8) Zn1 As1 Zn1 2_564 7_454 87.762(7) Zn1 As1 Zn1 2_564 7_554 143.986(8) Zn1 As1 Zn1 2_564 8_544 84.516(7) Zn1 As1 Zn1 3_645 4_456 141.740(9) Zn1 As1 Zn1 3_645 5_666 86.741(7) Zn1 As1 Zn1 3_645 6_445 83.808(7) Zn1 As1 Zn1 3_645 7_454 138.757(8) Zn1 As1 Zn1 3_645 7_554 62.306(7) Zn1 As1 Zn1 3_645 8_544 61.196(7) Zn1 As1 Zn1 4_456 5_666 91.035(8) Zn1 As1 Zn1 4_456 6_445 81.752(8) Zn1 As1 Zn1 4_456 7_454 61.703(6) Zn1 As1 Zn1 4_456 7_554 79.630(7) Zn1 As1 Zn1 4_456 8_544 139.026(8) Zn1 As1 Zn1 5_666 6_445 154.037(6) Zn1 As1 Zn1 5_666 7_454 132.930(6) Zn1 As1 Zn1 5_666 7_554 80.676(7) Zn1 As1 Zn1 5_666 8_544 128.892(6) Zn1 As1 Zn1 6_445 7_454 64.334(5) Zn1 As1 Zn1 6_445 7_554 73.513(6) Zn1 As1 Zn1 6_445 8_544 65.779(5) Zn1 As1 Zn1 7_454 7_554 125.226(8) Zn1 As1 Zn1 7_454 8_544 81.339(5) Zn1 As1 Zn1 7_554 8_544 111.915(7) As1 Zn1 As1 2_565 3_655 109.651(8) As1 Zn1 As1 2_565 4_556 132.959(9) As1 Zn1 As1 2_565 5_666 72.099(7) As1 Zn1 As1 2_565 6_565 38.888(5) As1 Zn1 As1 2_565 7_555 96.647(8) As1 Zn1 As1 2_565 7_655 135.604(8) As1 Zn1 As1 2_565 8_556 94.108(7) As1 Zn1 Zn1 2_565 3_646 144.300(8) As1 Zn1 Zn1 2_565 3_656 35.513(6) As1 Zn1 Zn1 2_565 4_466 38.870(5) As1 Zn1 Zn1 2_565 4_566 78.661(7) As1 Zn1 Zn1 2_565 5_666 115.602(9) As1 Zn1 Zn1 2_565 6_456 72.933(7) As1 Zn1 Zn1 2_565 6_556 113.769(8) As1 Zn1 Zn1 2_565 7_564 59.932(6) As1 Zn1 Zn1 2_565 7_565 71.703(6) As1 Zn1 As1 3_655 4_556 108.844(9) As1 Zn1 As1 3_655 5_666 96.409(7) As1 Zn1 As1 3_655 6_565 71.623(6) As1 Zn1 As1 3_655 7_555 117.694(9) As1 Zn1 As1 3_655 7_655 41.243(5) As1 Zn1 As1 3_655 8_556 147.807(8) As1 Zn1 Zn1 3_655 3_646 104.955(7) As1 Zn1 Zn1 3_655 3_656 119.649(7) As1 Zn1 Zn1 3_655 4_466 102.167(8) As1 Zn1 Zn1 3_655 4_566 37.105(5) As1 Zn1 Zn1 3_655 5_666 60.858(7) As1 Zn1 Zn1 3_655 6_456 165.091(8) As1 Zn1 Zn1 3_655 6_556 76.087(8) As1 Zn1 Zn1 3_655 7_564 55.912(6) As1 Zn1 Zn1 3_655 7_565 132.770(7) As1 Zn1 As1 4_556 5_666 77.736(7) As1 Zn1 As1 4_556 6_565 146.080(8) As1 Zn1 As1 4_556 7_555 88.517(8) As1 Zn1 As1 4_556 7_655 68.810(6) As1 Zn1 As1 4_556 8_556 40.974(5) As1 Zn1 Zn1 4_556 3_646 35.060(5) As1 Zn1 Zn1 4_556 3_656 100.627(8) As1 Zn1 Zn1 4_556 4_466 146.741(8) As1 Zn1 Zn1 4_556 4_566 121.315(8) As1 Zn1 Zn1 4_556 5_666 106.250(9) As1 Zn1 Zn1 4_556 6_456 76.794(7) As1 Zn1 Zn1 4_556 6_556 52.613(6) As1 Zn1 Zn1 4_556 7_564 164.754(8) As1 Zn1 Zn1 4_556 7_565 62.476(7) As1 Zn1 As1 5_666 6_565 68.655(6) As1 Zn1 As1 5_666 7_555 145.826(8) As1 Zn1 As1 5_666 7_655 78.751(6) As1 Zn1 As1 5_666 8_556 69.935(6) As1 Zn1 Zn1 5_666 3_646 112.775(7) As1 Zn1 Zn1 5_666 3_656 40.720(4) As1 Zn1 Zn1 5_666 4_466 110.859(7) As1 Zn1 Zn1 5_666 4_566 67.512(6) As1 Zn1 Zn1 5_666 5_666 157.164(8) As1 Zn1 Zn1 5_666 6_456 98.306(7) As1 Zn1 Zn1 5_666 6_556 42.311(5) As1 Zn1 Zn1 5_666 7_564 102.774(7) As1 Zn1 Zn1 5_666 7_565 37.347(4) As1 Zn1 As1 6_565 7_555 122.157(7) As1 Zn1 As1 6_565 7_655 99.382(6) As1 Zn1 As1 6_565 8_556 124.801(6) As1 Zn1 Zn1 6_565 3_646 176.525(6) As1 Zn1 Zn1 6_565 3_656 55.772(6) As1 Zn1 Zn1 6_565 4_466 56.373(5) As1 Zn1 Zn1 6_565 4_566 40.326(4) As1 Zn1 Zn1 6_565 5_666 103.117(8) As1 Zn1 Zn1 6_565 6_456 111.773(6) As1 Zn1 Zn1 6_565 6_556 96.966(6) As1 Zn1 Zn1 6_565 7_564 35.773(4) As1 Zn1 Zn1 6_565 7_565 91.671(6) As1 Zn1 As1 7_555 7_655 125.226(8) As1 Zn1 As1 7_555 8_556 79.133(6) As1 Zn1 Zn1 7_555 3_646 58.604(6) As1 Zn1 Zn1 7_555 3_656 114.427(7) As1 Zn1 Zn1 7_555 4_466 66.162(6) As1 Zn1 Zn1 7_555 4_566 143.473(8) As1 Zn1 Zn1 7_555 5_666 56.836(6) As1 Zn1 Zn1 7_555 6_456 47.757(6) As1 Zn1 Zn1 7_555 6_556 140.644(8) As1 Zn1 Zn1 7_555 7_564 98.510(7) As1 Zn1 Zn1 7_555 7_565 108.685(7) As1 Zn1 As1 7_655 8_556 106.589(6) As1 Zn1 Zn1 7_655 3_646 78.004(5) As1 Zn1 Zn1 7_655 3_656 118.348(6) As1 Zn1 Zn1 7_655 4_466 143.364(7) As1 Zn1 Zn1 7_655 4_566 59.293(5) As1 Zn1 Zn1 7_655 5_666 81.841(6) As1 Zn1 Zn1 7_655 6_456 145.353(7) As1 Zn1 Zn1 7_655 6_556 41.503(5) As1 Zn1 Zn1 7_655 7_564 96.206(5) As1 Zn1 Zn1 7_655 7_565 103.535(5) As1 Zn1 Zn1 8_556 3_646 58.449(5) As1 Zn1 Zn1 8_556 3_656 69.029(5) As1 Zn1 Zn1 8_556 4_466 109.905(6) As1 Zn1 Zn1 8_556 4_566 137.009(6) As1 Zn1 Zn1 8_556 5_666 127.886(8) As1 Zn1 Zn1 8_556 6_456 42.717(4) As1 Zn1 Zn1 8_556 6_556 74.530(6) As1 Zn1 Zn1 8_556 7_564 153.698(6) As1 Zn1 Zn1 8_556 7_565 35.552(4) Zn1 Zn1 Zn1 3_646 3_656 127.463(7) Zn1 Zn1 Zn1 3_646 4_466 124.699(6) Zn1 Zn1 Zn1 3_646 4_566 136.789(6) Zn1 Zn1 Zn1 3_646 5_666 74.342(7) Zn1 Zn1 Zn1 3_646 6_456 71.369(5) Zn1 Zn1 Zn1 3_646 6_556 82.617(6) Zn1 Zn1 Zn1 3_646 7_564 141.767(6) Zn1 Zn1 Zn1 3_646 7_565 91.177(6) Zn1 Zn1 Zn1 3_656 4_466 73.214(6) Zn1 Zn1 Zn1 3_656 4_566 82.575(6) Zn1 Zn1 Zn1 3_656 5_666 151.115(8) Zn1 Zn1 Zn1 3_656 6_456 71.369(5) Zn1 Zn1 Zn1 3_656 6_556 82.617(6) Zn1 Zn1 Zn1 3_656 7_564 88.823(6) Zn1 Zn1 Zn1 3_656 7_565 38.233(4) Zn1 Zn1 Zn1 4_466 4_566 90.806(7) Zn1 Zn1 Zn1 4_466 5_666 78.497(7) Zn1 Zn1 Zn1 4_466 6_456 70.243(6) Zn1 Zn1 Zn1 4_466 6_556 151.125(7) Zn1 Zn1 Zn1 4_466 7_564 47.618(4) Zn1 Zn1 Zn1 4_466 7_565 104.124(6) Zn1 Zn1 Zn1 4_566 5_666 92.216(7) Zn1 Zn1 Zn1 4_566 6_456 151.125(7) Zn1 Zn1 Zn1 4_566 6_556 70.243(6) Zn1 Zn1 Zn1 4_566 7_564 47.618(4) Zn1 Zn1 Zn1 4_566 7_565 104.124(6) Zn1 Zn1 Zn1 5_666 6_456 104.504(8) Zn1 Zn1 Zn1 5_666 6_556 122.371(8) Zn1 Zn1 Zn1 5_666 7_564 67.425(7) Zn1 Zn1 Zn1 5_666 7_565 163.335(8) Zn1 Zn1 Zn1 6_456 6_556 116.913(8) Zn1 Zn1 Zn1 6_456 7_564 117.861(7) Zn1 Zn1 Zn1 6_456 7_565 62.139(5) Zn1 Zn1 Zn1 6_556 7_564 117.861(7) Zn1 Zn1 Zn1 6_556 7_565 62.139(5) Zn1 Zn1 Zn1 7_564 7_565 126.585(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance As1 As1 5_555 2.4282(3) As1 As1 6_455 3.6188(4) As1 As1 6_555 3.6188(4) As1 Zn1 2_564 2.4716(3) As1 Zn1 3_645 2.5711(3) As1 Zn1 4_456 2.4994(3) As1 Zn1 5_666 3.5100(3) As1 Zn1 6_445 3.7917(4) As1 Zn1 7_454 3.6720(4) As1 Zn1 7_554 2.6826(3) As1 Zn1 8_544 3.6788(5) Zn1 Zn1 3_646 4.0578(5) Zn1 Zn1 3_656 4.0578(5) Zn1 Zn1 4_466 3.9749(4) Zn1 Zn1 4_566 3.9749(4) Zn1 Zn1 5_666 2.7195(3) Zn1 Zn1 6_456 3.3211(4) Zn1 Zn1 6_556 3.3211(4) Zn1 Zn1 7_564 4.2314(5) Zn1 Zn1 7_565 4.2314(5)