#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$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/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003652 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1241 _journal_page_last 1243 _publ_section_title ; The \m-Phase of Co~6.3~Nb~6.7~ ; _chemical_formula_sum 'Co6.3 Nb6.7' _[local]_cod_chemical_formula_sum_orig 'Co6.30 Nb6.70' _chemical_formula_weight 993.75 _space_group_IT_number 166 _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _[local]_cod_cif_authors_sg_H-M 'R -3 m' 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' _cell_length_a 4.904(1) _cell_length_b 4.904(1) _cell_length_c 26.186(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 545.4(2) _cell_formula_units_Z 3 _exptl_crystal_density_diffrn 9.077 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.4 _cell_measurement_theta_max 25.3 _exptl_absorpt_coefficient_mu 23.55 _cell_measurement_temperature 293(2) _exptl_crystal_description 'Plate' _exptl_crystal_size_max 0.050 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.015 _exptl_crystal_size_rad ? _exptl_crystal_colour 'Silver lustre' _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type 'empirical via \y scans' _exptl_absorpt_correction_T_min 0.859 _exptl_absorpt_correction_T_max 0.999 _diffrn_reflns_number '3889 (2149^a^)' _reflns_number_total 469^a^ _reflns_number_observed 198^a^ _reflns_observed_criterion I>2\s(I) _diffrn_reflns_av_R_equivalents 0.116 _diffrn_reflns_theta_max 32.9 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 39 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time 130 _diffrn_standards_decay_% none _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0286 _refine_ls_wR_factor_obs 0.081 _refine_ls_wR_factor_all 0.096 _refine_ls_goodness_of_fit_obs 1.076 _refine_ls_number_reflns 198 _refine_ls_number_parameters 21 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme ;w=1/[\s^2^(Fo^2^)-10P], where P=[max(Fo^2^,0) + 2Fc^2^]/3 ; _refine_ls_shift/esd_max 0.01 _refine_diff_density_max 4.50 _refine_diff_density_min -3.17 _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_extinction_coef '0.0024(4)' _atom_type_scat_source 'IntTabC, Tables 4.2.6.8 and 6.1.1.4' 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) _cod_database_code 2003652