#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2100677.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_2100677 loop_ _publ_author_name 'Podsiad\/lo, Marcin' 'Dziubek, Kamil' 'Szafra\'nski, Marek' 'Katrusiak, Andrzej' _publ_section_title ; Molecular interactions in crystalline dibromomethane and diiodomethane, and the stabilities of their high-pressure and low-temperature phases ; _journal_coeditor_code BK5037 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 1090 _journal_page_last 1098 _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C H2 I2' _chemical_formula_sum 'C H2 I2' _chemical_formula_weight 267.83 _chemical_melting_point 279 _chemical_name_common 'methylene iodide' _chemical_name_systematic ; Diiodomethane ; _space_group_IT_number 42 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'F 2 -2' _symmetry_space_group_name_H-M 'F m m 2' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.3128(15) _cell_length_b 13.074(3) _cell_length_c 4.7465(9) _cell_measurement_reflns_used 1073 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 29.19 _cell_measurement_theta_min 3.12 _cell_volume 453.80(16) _computing_cell_refinement 'CrysAlis (Oxford Diffraction, 2004)' _computing_data_collection 'CrysAlis (Oxford Diffraction, 2004)' _computing_data_reduction 'CrysAlis (Oxford Diffraction, 2004)' _computing_molecular_graphics 'XP (Siemens, 1990)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.492 _diffrn_measured_fraction_theta_max 0.492 _diffrn_measurement_device_type 'Kuma KM4CCD \k geometry' _diffrn_measurement_method '\w scans' _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 0.0751 _diffrn_reflns_av_sigmaI/netI 0.0345 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 1030 _diffrn_reflns_theta_full 29.19 _diffrn_reflns_theta_max 29.19 _diffrn_reflns_theta_min 3.12 _exptl_absorpt_coefficient_mu 13.638 _exptl_absorpt_correction_T_max 0.26 _exptl_absorpt_correction_T_min 0.11 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; Katrusiak, A. (2003). REDSHADE - Program for correcting reflections intensities for DAC absorption, gasket shadowing and sample crystal absorption. Adam Mickiewicz University, Pozna\'n. Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 3.920 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cylinder _exptl_crystal_F_000 456 _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.43 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.439 _refine_diff_density_min -0.538 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.2(7) _refine_ls_extinction_coef 0.0123(14) _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 1.334 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 14 _refine_ls_number_reflns 170 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.322 _refine_ls_R_factor_all 0.0279 _refine_ls_R_factor_gt 0.0264 _refine_ls_shift/su_max 0.015 _refine_ls_shift/su_mean 0.004 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+16.8177P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0759 _refine_ls_wR_factor_ref 0.0764 _reflns_number_gt 162 _reflns_number_total 170 _reflns_threshold_expression >4sigma(I) _[local]_cod_data_source_file bk5037.cif _[local]_cod_data_source_block 1djm _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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_original_cell_volume 453.82(16) _cod_database_code 2100677 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x, -y, z' '-x, y, z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x, -y+1/2, z+1/2' '-x, y+1/2, z+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+1/2, -y, z+1/2' '-x+1/2, y, z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' loop_ _atom_site_type_symbol _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 I I1 0.0000 0.13600(4) 0.24295(9) 0.0475(11) Uani d SD 1 C C1 0.0000 0.0000 -0.00375(10) 0.04(3) Uani d SD 1 H H1 0.11283(15) 0.0000 -0.1265(2) 0.056 Uiso d SD 1 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 I1 0.054(3) 0.0376(7) 0.0504(8) 0.000 0.000 0.0018(18) C1 0.06(9) 0.034(11) 0.029(10) 0.000 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 C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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_site_symmetry_3 _geom_angle I1 C1 I1 . 3 113.27(4) I1 C1 I1 . 3 113.27(4) I1 C1 I1 3 3 0.000(14) I1 C1 H1 . . 108.49(4) I1 C1 H1 3 . 108.49(4) I1 C1 H1 3 . 108.49(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance I1 C1 2.1290(7) C1 H1 1.01000(15)