#------------------------------------------------------------------------------ #$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $ #$Revision: 178377 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/03/4000338.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_4000338 _journal_name_full 'Chemistry of Materials' _journal_paper_doi 10.1021/cm034619m _journal_year 2003 _chemical_formula_sum 'Cu Li2 P' _chemical_formula_weight 108.39 _space_group_IT_number 194 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall '-P 6c 2c' _symmetry_space_group_name_H-M 'P 63/m m c' _atom_sites_solution_hydrogens ? _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 2 _cell_length_a 4.0481(3) _cell_length_b 4.0481(3) _cell_length_c 7.7086(13) _cell_measurement_reflns_used 1254 _cell_measurement_temperature 150(1) _cell_measurement_theta_max 35.42 _cell_measurement_theta_min 2.64 _cell_volume 109.40(2) _diffrn_ambient_temperature 150(1) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type Bruker-APEX _diffrn_measurement_method Omega _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0676 _diffrn_reflns_av_sigmaI/netI 0.0372 _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 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 1350 _diffrn_reflns_theta_max 35.42 _diffrn_reflns_theta_min 5.29 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 10.228 _exptl_absorpt_correction_T_max 0.642 _exptl_absorpt_correction_T_min 0.243 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details face-indexed _exptl_crystal_colour Black _exptl_crystal_density_diffrn 3.290 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description Needle _exptl_crystal_F_000 100 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_ls_extinction_coef 0.080(18) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.505 _refine_ls_hydrogen_treatment ? _refine_ls_matrix_type full _refine_ls_number_parameters 9 _refine_ls_number_reflns 119 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.505 _refine_ls_R_factor_all 0.0232 _refine_ls_R_factor_gt 0.0215 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0447 _refine_ls_wR_factor_ref 0.0462 _reflns_number_gt 114 _reflns_number_total 119 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Integration' changed to 'integration' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M P6(3)/mmc _cod_database_code 4000338 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, 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_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 Cu1 Cu 1.0000 0.0000 0.2500 0.00844(18) Uani 1 12 d S . . P1 P 0.6667 0.3333 0.2500 0.0060(2) Uani 1 12 d S . . Li1 Li 0.6667 0.3333 0.5846(6) 0.0142(9) Uani 1 6 d S . . 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 Cu1 0.0060(2) 0.0060(2) 0.0133(2) 0.000 0.000 0.00300(10) P1 0.0053(3) 0.0053(3) 0.0076(3) 0.000 0.000 0.00263(13) Li1 0.0145(14) 0.0145(14) 0.014(2) 0.000 0.000 0.0073(7)