#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/36/2003652.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2003652 loop_ _publ_author_name 'Wagner, V.' 'Conrad, M.' 'Harbrecht, B.' _publ_section_title ; The \m-Phase of Co~6.3~Nb~6.7~ ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1241 _journal_page_last 1243 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'Co6.3 Nb6.7' _chemical_formula_weight 993.75 _space_group_IT_number 166 _symmetry_cell_setting rhombohedral _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _atom_type_scat_source 'IntTabC, Tables 4.2.6.8 and 6.1.1.4' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 4.904(1) _cell_length_b 4.904(1) _cell_length_c 26.186(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.3 _cell_measurement_theta_min 10.4 _cell_volume 545.4(3) _computing_cell_refinement 'CAD-4 software' _computing_data_collection 'CAD-4 software' _computing_data_reduction 'SDP (Frenz, 1978)' _computing_molecular_graphics 'SCHAKAL (Keller, 1992)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.116 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number '3889 (2149^a^)' _diffrn_reflns_theta_max 32.9 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time 130 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 23.55 _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_correction_T_min 0.859 _exptl_absorpt_correction_type 'empirical via \y scans' _exptl_crystal_colour 'Silver lustre' _exptl_crystal_density_diffrn 9.077 _exptl_crystal_description Plate _exptl_crystal_size_max 0.050 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.015 _refine_diff_density_max 4.50 _refine_diff_density_min -3.17 _refine_ls_extinction_coef 0.0024(4) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_obs 1.076 _refine_ls_number_parameters 21 _refine_ls_number_reflns 198 _refine_ls_R_factor_obs 0.0286 _refine_ls_shift/esd_max 0.01 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'w=1/[\s^2^(Fo^2^)-10P], where P=[max(Fo^2^,0) + 2Fc^2^]/3' _refine_ls_wR_factor_all 0.096 _refine_ls_wR_factor_obs 0.081 _reflns_number_observed 198^a^ _reflns_number_total 469^a^ _reflns_observed_criterion I>2\s(I) _[local]_cod_data_source_file du1106.cif _[local]_cod_data_source_block du1106a _[local]_cod_cif_authors_sg_H-M 'R -3 m' _[local]_cod_chemical_formula_sum_orig 'Co6.30 Nb6.70' _cod_original_cell_volume 545.4(2) _cod_database_code 2003652 loop_ _symmetry_equiv_pos_as_xyz x,y,z y,y-x,-z x-y,x,-z -y,-x,z y-x,y,z x,x-y,z -x,-y,-z -y,-y+x,z -x+y,-x,z y,x,-z -y+x,-y,-z -x,-x+y,-z 2/3+x,1/3+y,1/3+z 2/3+y,1/3+y-x,1/3-z 2/3+x-y,1/3+x,1/3-z 2/3-y,1/3-x,1/3+z 2/3+y-x,1/3+y,1/3+z 2/3+x,1/3+x-y,1/3+z 2/3-x,1/3-y,1/3-z 2/3-y,1/3-y+x,1/3+z 2/3-x+y,1/3-x,1/3+z 2/3+y,1/3+x,1/3-z 2/3-y+x,1/3-y,1/3-z 2/3-x,1/3-x+y,1/3-z 1/3+x,2/3+y,2/3+z 1/3+y,2/3+y-x,2/3-z 1/3+x-y,2/3+x,2/3-z 1/3-y,2/3-x,2/3+z 1/3+y-x,2/3+y,2/3+z 1/3+x,2/3+x-y,2/3+z 1/3-x,2/3-y,2/3-z 1/3-y,2/3-y+x,2/3+z 1/3-x+y,2/3-x,2/3+z 1/3+y,2/3+x,2/3-z 1/3-y+x,2/3-y,2/3-z 1/3-x,2/3-x+y,2/3-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Co1 0.1687(4) 0.83129 0.92317(6) .0048(6) M1 .0 .0 .0 .0062(14) Nb1 .0 .0 0.16583(11) .0035(6) Nb2 .0 .0 0.34789(9) .0081(7) Nb3 .0 .0 0.45145(8) .0034(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Co1 Co1 2.422(3) yes Co1 M1 2.470(2) yes Co1 Co1 2.482(3) yes Co1 Nb3 2.680(2) yes Co1 Nb1 2.736(3) yes Co1 Nb1 2.756(3) yes Co1 Nb2 2.772(2) yes Co1 Nb2 2.945(2) yes Nb1 Co1 2.736(3) yes Nb1 Co1 2.756(3) yes Nb1 Nb1 2.8319(5) yes Nb1 Nb3 3.0950(10) yes Nb1 Nb3 3.1130(10) yes Nb3 Nb3 2.543(3) yes Nb3 Co1 2.680(2) yes Nb3 Nb2 2.712(3) yes Nb3 Nb1 3.0950(10) yes Nb3 Nb1 3.1130(10) yes M1 Co1 2.470(2) yes M1 Nb2 2.8571(6) yes Nb2 Nb3 2.712(3) yes Nb2 Co1 2.772(3) yes Nb2 M1 2.8571(5) yes Nb2 Nb2 2.9320(10) yes Nb2 Co1 2.945(2) yes