#------------------------------------------------------------------------------ #$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $ #$Revision: 201957 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/35/2013551.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # 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_2013551 loop_ _publ_author_name 'Brogan, Michael A.' 'Blake, Alexander J.' 'Wilson, Claire' 'Gregory, Duncan H.' _publ_section_title ; Magnesium diiodide, MgI~2~ ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i136 _journal_page_last i138 _journal_paper_doi 10.1107/S0108270103025769 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac 'Mg I2' _chemical_formula_moiety 'Mg 2+, 2I -' _chemical_formula_sum 'I2 Mg' _chemical_formula_weight 278.11 _space_group_IT_number 164 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-P 3 2"' _symmetry_space_group_name_H-M 'P -3 m 1' _atom_sites_solution_primary direct _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 1 _cell_length_a 4.1537(7) _cell_length_b 4.1537(7) _cell_length_c 6.862(2) _cell_measurement_reflns_used 529 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.3 _cell_measurement_theta_min 2.95 _cell_volume 102.53(4) _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_collection 'SMART (Bruker, 2001)' _computing_data_reduction 'SAINT and SHELXTL (Bruker, 2001)' _computing_molecular_graphics 'ATOMS (Dowty, 1998)' _computing_publication_material ; enCIFer (CCDC, 2003), PLATON (Spek, 1990, 2002) and WinGX (Farrugia, 1998) ; _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker SMART1000 CCD area-detector' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.081 _diffrn_reflns_av_sigmaI/netI 0.014 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 623 _diffrn_reflns_theta_full 27.32 _diffrn_reflns_theta_max 27.32 _diffrn_reflns_theta_min 2.97 _diffrn_standards_decay_% 0 _exptl_absorpt_coefficient_mu 15.24 _exptl_absorpt_correction_T_max 0.505 _exptl_absorpt_correction_T_min 0.093 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(SHELXTL; Bruker, 2001)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 4.504 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 118 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.075 _refine_diff_density_max 0.86 _refine_diff_density_min -0.91 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.13 _refine_ls_matrix_type full _refine_ls_number_parameters 7 _refine_ls_number_reflns 115 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.13 _refine_ls_R_factor_all 0.0209 _refine_ls_R_factor_gt 0.0208 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.037)^2^+ 0.102P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0627 _refine_ls_wR_factor_ref 0.0628 _reflns_number_gt 112 _reflns_number_total 115 _reflns_threshold_expression I>2\s(I) _cod_data_source_file bc1028.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Yes' changed to 'yes' 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 The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_angle_publ_flag' value 'Yes' changed to 'yes' 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2013551 _cod_database_fobs_code 2013551 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' 'y, x, -z' '-x+y, -x, z' '-x, -x+y, -z' 'x-y, -y, -z' '-x, -y, -z' 'y, -x+y, -z' '-y, -x, z' 'x-y, x, -z' 'x, x-y, z' '-x+y, y, z' 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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Mg 0.0000 1.0000 1.0000 0.0142(9) Uani d S 1 . . Mg I 0.3333 0.6667 0.75763(6) 0.0120(3) Uani d S 1 . . I 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 Mg 0.0091(11) 0.0091(11) 0.024(2) 0.0045(6) 0.000 0.000 I 0.0105(4) 0.0105(4) 0.0150(5) 0.00525(18) 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 _geom_angle_publ_flag Mg I Mg 1_655 90.739(17) yes 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 Mg I . 2.9183(5) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 59700