#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000178.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_4000178 _journal_name_full 'Chemistry of Materials' _journal_year 2002 _chemical_formula_sum 'Ga5.94 Ni2 Si0.06 Sm0.67' _chemical_formula_weight 633.98 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P?' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x, y, -z' '-y, x-y, -z' '-x+y, -x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' '-y, -x, -z' '-x+y, y, -z' 'x, x-y, -z' _cell_length_a 4.1976(8) _cell_length_b 4.1976(8) _cell_length_c 9.159(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 139.76(5) _cell_formula_units_Z 1 _cell_measurement_temperature 571(2) _exptl_crystal_density_diffrn 7.533 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 283 _exptl_absorpt_coefficient_mu 41.508 _diffrn_ambient_temperature 571(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_reflns_number 1618 _diffrn_reflns_av_R_equivalents 0.0604 _diffrn_reflns_av_sigmaI/netI 0.0351 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 4.45 _diffrn_reflns_theta_max 30.35 _reflns_number_total 204 _reflns_number_gt 200 _reflns_threshold_expression >2sigma(I) _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^)+(0.0245P)^2^+0.0000P] 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 0.036(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.0(2) _refine_ls_number_reflns 204 _refine_ls_number_parameters 22 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0234 _refine_ls_R_factor_gt 0.0233 _refine_ls_wR_factor_ref 0.0497 _refine_ls_wR_factor_gt 0.0497 _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_restrained_S_all 1.090 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sm1 Sm 0.0000 0.0000 0.0000 0.0061(3) Uani 0.67 12 d SP . . Ni1 Ni 0.3333 0.6667 0.24565(17) 0.0078(4) Uani 1 6 d S . . M2 Ga 0.6667 0.3333 0.2025(2) 0.0092(5) Uani 0.972(14) 6 d SP . . M20 Si 0.6667 0.3333 0.2025(2) 0.0092(5) Uani 0.03(2) 6 d SP . . Ga3 Ga 0.0000 0.0000 0.34911(16) 0.0087(3) Uani 1 6 d S . . Ga4 Ga 0.3333 0.6667 0.5000 0.0112(4) Uani 1 12 d S . . M1 Ga 0.2074(5) -0.2074(5) 0.0000 0.0122(8) Uani 0.33 4 d SP . . 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 Sm1 0.0065(4) 0.0065(4) 0.0055(6) 0.000 0.000 0.0032(2) Ni1 0.0083(6) 0.0083(6) 0.0067(9) 0.000 0.000 0.0041(3) M2 0.0086(6) 0.0086(6) 0.0106(7) 0.000 0.000 0.0043(3) M20 0.0086(6) 0.0086(6) 0.0106(7) 0.000 0.000 0.0043(3) Ga3 0.0092(5) 0.0092(5) 0.0078(7) 0.000 0.000 0.0046(2) Ga4 0.0147(7) 0.0147(7) 0.0042(9) 0.000 0.000 0.0073(3) M1 0.0120(12) 0.0120(12) 0.0112(17) 0.000 0.000 0.0048(14)