#------------------------------------------------------------------------------ #$Date: 2018-08-13 03:25:28 +0300 (Mon, 13 Aug 2018) $ #$Revision: 209642 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/78/9007889.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # 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_9007889 loop_ _publ_author_name 'Downs, R. T.' 'Somayazulu, M. S.' _publ_section_title ; Carbon dioxide at 1.0 GPa ; _journal_coden_ASTM ACSCEE _journal_issue 7 _journal_name_full ; Acta Crystallographica, Section C: Crystal Structure Communications ; _journal_page_first 897 _journal_page_last 898 _journal_paper_doi 10.1107/S0108270198001140 _journal_volume 54 _journal_year 1998 _chemical_compound_source synthetic _chemical_formula_analytical 'C O2' _chemical_formula_moiety 'C O2' _chemical_formula_structural 'C O2' _chemical_formula_sum 'C O2' _chemical_formula_weight 44.01 _chemical_name_common 'C O2' _chemical_name_systematic 'carbon dioxide' _space_group_crystal_system cubic _space_group_IT_number 205 _space_group_name_Hall '-P 2ac 2ab 3' _space_group_name_H-M_alt 'P a -3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.4942(2) _cell_length_b 5.4942(2) _cell_length_c 5.4942(2) _cell_measurement_reflns_used 18 _cell_measurement_temperature 293 _cell_measurement_theta_max 14.0 _cell_measurement_theta_min 6.4 _cell_volume 165.85(2) _diffrn_ambient_pressure 1000000(5000) _diffrn_ambient_temperature 293 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_method 'profile data from \q/2\q scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'sealed X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.034 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_number 596 _diffrn_reflns_theta_max 30 _diffrn_reflns_theta_min 0 _diffrn_standards_decay_% 9 _diffrn_standards_interval_time 180 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu .172 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.762 _exptl_crystal_description disc _exptl_crystal_F_000 88. _exptl_crystal_size_rad .25 _exptl_special_details ; A psi-scan absorption correction was applied to the data in order to correct for the effects of the high-pressure diamond cell. ; _refine_diff_density_max 0.063 _refine_diff_density_min -0.082 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.28 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_constraints 14 _refine_ls_number_parameters 6 _refine_ls_number_reflns 43 _refine_ls_R_factor_all .078 _refine_ls_R_factor_obs .041 _refine_ls_shift/esd_max .01 _refine_ls_shift/esd_mean .00 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F)+(0.0055F)^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .019 _refine_ls_wR_factor_obs .018 _reflns_number_observed 43 _reflns_number_total 78 _reflns_observed_criterion I>2\s(I) _cod_duplicate_entry 2007414 _cod_depositor_comments ; Adding additional information after consulting the original publication and the supplementary material. Marking entry as being related to the AMCSD entry 0010314. Antanas Vaitkus, 2018-08-12 ; _cod_original_sg_symbol_H-M 'P a 3' _cod_database_code 9007889 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2+z,x,1/2-y 3 z,1/2-x,1/2+y 4 1/2-z,1/2+x,y 5 -z,-x,-y 6 1/2+y,1/2-z,-x 7 1/2-y,-z,1/2+x 8 -y,1/2+z,1/2-x 9 y,z,x 10 x,1/2-y,1/2+z 11 1/2-x,1/2+y,z 12 1/2+x,y,1/2-z 13 -x,-y,-z 14 1/2-z,-x,1/2+y 15 -z,1/2+x,1/2-y 16 1/2+z,1/2-x,-y 17 z,x,y 18 1/2-y,1/2+z,x 19 1/2+y,z,1/2-x 20 y,1/2-z,1/2+x 21 -y,-z,-x 22 -x,1/2+y,1/2-z 23 1/2+x,1/2-y,-z 24 1/2-x,-y,1/2+z 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 C 0.03705 0.03705 0.03705 0.00658 0.00658 0.00658 O 0.05209 0.05209 0.05209 -0.00664 -0.00664 -0.00664 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 0 0 0 O .1207(3) .1207(3) .1207(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 .002 .002 Doyle_and_Turner,_Acta_Cryst_A24_(1968)_390 O 0 .008 .006 Doyle_and_Turner,_Acta_Cryst_A24_(1968)_390 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 0 2 0 2 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C O . . 1.1486(9) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 274 2 AMCSD 0010314