#------------------------------------------------------------------------------ #$Date: 2008-02-08 12:23:56 +0200 (Fri, 08 Feb 2008) $ #$Revision: 101 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2204347.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_2204347 loop_ _publ_author_name 'Liao, Wuping' 'Dronskowski, Richard' _publ_section_title ; \b-Strontium carbodiimide ; _journal_issue 10 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first i124 _journal_page_last i126 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac 'Sr C N2' _chemical_formula_moiety 'Sr C N2' _chemical_formula_structural 'Sr C N2' _chemical_formula_sum 'C N2 Sr' _chemical_formula_weight 127.65 _chemical_name_systematic ; \b-Strontium cyanamide ; _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m' _atom_sites_solution_primary isomor _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 3 _cell_length_a 3.9732(5) _cell_length_b 3.9732(5) _cell_length_c 15.028(3) _cell_measurement_reflns_used 893 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30.25 _cell_measurement_theta_min 4.07 _cell_volume 205.45(5) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 2001)' _computing_data_reduction 'SAINT-Plus (Bruker, 1999)' _computing_molecular_graphics 'ATOMS (Dowty, 2002)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXTL (Sheldrick, 1998)' _computing_structure_solution 'atomic coordinates of CaNCN (Vannerberg, 1962) used' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_device_type 'Bruker SMART APEX CCD' _diffrn_measurement_method \w _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 0.0691 _diffrn_reflns_av_sigmaI/netI 0.0415 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 893 _diffrn_reflns_theta_full 30.25 _diffrn_reflns_theta_max 30.25 _diffrn_reflns_theta_min 4.07 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 19.394 _exptl_absorpt_correction_T_max 0.312 _exptl_absorpt_correction_T_min 0.246 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 3.095 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 174 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.553 _refine_diff_density_min -0.482 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 8 _refine_ls_number_reflns 97 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.068 _refine_ls_R_factor_all 0.0174 _refine_ls_R_factor_gt 0.0174 _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^)+(0.0153P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0408 _refine_ls_wR_factor_ref 0.0408 _reflns_number_gt 97 _reflns_number_total 97 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file hb6095.cif loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C 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 _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Sr 0.3333 0.6667 0.1667 0.0145(3) Uani d S 1 Sr N 0.0000 0.0000 0.0820(3) 0.0182(10) Uani d S 1 N C 0.0000 0.0000 0.0000 0.0126(14) Uani d S 1 C loop_ _atom_site_aniso_label _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 Sr 0.0131(3) 0.0131(3) 0.0172(4) 0.00654(15) 0.000 0.000 N 0.0179(16) 0.0179(16) 0.019(2) 0.0089(8) 0.000 0.000 C 0.009(2) 0.009(2) 0.020(4) 0.0044(10) 0.000 0.000 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sr N . 2.623(2) yes Sr N 1_565 2.623(2) no Sr N 25 2.623(2) no Sr N 1_665 2.623(2) no Sr N 25_565 2.623(2) no Sr N 25_455 2.623(2) no N C . 1.232(5) yes N Sr 1_545 2.623(2) no N Sr 1_445 2.623(2) no C N 19 1.232(5) no 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 _geom_angle_publ_flag N Sr N 1_565 . 98.45(11) yes N Sr N 1_565 25 180 yes N Sr N . 25 81.55(11) yes N Sr N 1_565 1_665 98.45(11) no N Sr N . 1_665 98.45(11) no N Sr N 25 1_665 81.55(11) no N Sr N 1_565 25_565 81.55(11) no N Sr N . 25_565 180.0 no N Sr N 25 25_565 98.45(11) no N Sr N 1_665 25_565 81.55(11) no N Sr N 1_565 25_455 81.55(11) no N Sr N . 25_455 81.55(11) no N Sr N 25 25_455 98.45(11) no N Sr N 1_665 25_455 180.0 no N Sr N 25_565 25_455 98.45(11) no C N Sr . 1_545 119.02(9) yes C N Sr . . 119.02(9) no Sr N Sr 1_545 . 98.45(11) yes C N Sr . 1_445 119.02(9) no Sr N Sr 1_545 1_445 98.45(11) no Sr N Sr . 1_445 98.45(11) no N C N 19 . 180 yes