#------------------------------------------------------------------------------ #$Date: 2017-10-13 08:28:26 +0300 (Fri, 13 Oct 2017) $ #$Revision: 201972 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/06/2100678.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_2100678 loop_ _publ_author_name 'Marcin Podsiad{\l}o' 'Kamil F. Dziubek' 'Marek Szafranski' 'Andrzej Katrusiak' _publ_contact_author_fax +48(61)8658008 _publ_contact_author_phone +48(61)8291443 _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_date_accepted 2006-08-30 _journal_date_recd_electronic 2006-05-24 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 1090 _journal_page_last 1098 _journal_paper_category FA _journal_paper_doi 10.1107/S0108768106034963 _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 7.411(3) _cell_length_b 13.137(4) _cell_length_c 4.7942(15) _cell_measurement_reflns_used 596 _cell_measurement_temperature 2702 _cell_measurement_theta_max 29.09 _cell_measurement_theta_min 3.1 _cell_volume 466.8(3) _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 0.929 _diffrn_measured_fraction_theta_max 0.929 _diffrn_measurement_device_type 'Kuma KM-4-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 0.1483 _diffrn_reflns_av_sigmaI/netI 0.0754 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 530 _diffrn_reflns_theta_full 29.09 _diffrn_reflns_theta_max 29.09 _diffrn_reflns_theta_min 3.10 _exptl_absorpt_coefficient_mu 13.261 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 3.812 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cylinder _exptl_crystal_F_000 456 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.12 _refine_diff_density_max 1.721 _refine_diff_density_min -2.103 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.6(10) _refine_ls_extinction_coef 0.015(3) _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 1.138 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 14 _refine_ls_number_reflns 298 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.132 _refine_ls_R_factor_all 0.0653 _refine_ls_R_factor_gt 0.0630 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1205P)^2^+2.0615P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1738 _refine_ls_wR_factor_ref 0.1769 _reflns_number_gt 265 _reflns_number_total 298 _reflns_threshold_expression >4sigma(I) _cod_data_source_file bk5037.cif _cod_data_source_block 1djm_nis _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. '_exptl_absorpt_correction_type' value 'None' changed to 'none' 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: '_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. '_exptl_absorpt_correction_type' value 'None' changed to 'none' 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 2100678 _cod_database_fobs_code 2100678 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 0.13523(4) 0.24218(8) 0.0509(8) Uani d SD 1 C C1 0.0000 0.0000 -0.00326(10) 0.054(8) Uani d SD 1 H H1 0.11192(14) 0.0000 -0.1235(2) 0.070 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 0.0736(11) 0.0307(9) 0.0483(10) 0.000 0.000 0.0009(15) C1 0.11(2) 0.031(14) 0.025(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 . 3 112.96(5) I1 C1 I1 . 3 112.96(5) I1 C1 I1 3 3 0.000(14) I1 C1 H1 . . 108.37(4) I1 C1 H1 3 . 108.37(4) I1 C1 H1 3 . 108.37(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance I1 C1 2.1308(8) C1 H1 1.0100(3) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 6106