#------------------------------------------------------------------------------ #$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/06/2100676.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_2100676 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 Br2' _chemical_formula_sum 'C H2 Br2' _chemical_formula_weight 173.85 _chemical_melting_point 221 _chemical_name_common 'methylene bromide' _chemical_name_systematic ; Dibromomethane ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _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 109.51(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 12.031(2) _cell_length_b 4.3385(9) _cell_length_c 14.795(3) _cell_measurement_reflns_used 1495 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30.13 _cell_measurement_theta_min 5.07 _cell_volume 727.9(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 0.309 _diffrn_measured_fraction_theta_max 0.309 _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 0.1775 _diffrn_reflns_av_sigmaI/netI 0.1728 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 2222 _diffrn_reflns_theta_full 30.13 _diffrn_reflns_theta_max 30.13 _diffrn_reflns_theta_min 5.07 _exptl_absorpt_coefficient_mu 21.996 _exptl_absorpt_correction_T_max 0.09 _exptl_absorpt_correction_T_min 0.03 _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 3.173 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cylinder _exptl_crystal_F_000 624 _exptl_crystal_size_max 0.47 _exptl_crystal_size_mid 0.47 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.575 _refine_diff_density_min -0.572 _refine_ls_extinction_coef 0.0017(9) _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 0.891 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 25 _refine_ls_number_reflns 330 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.891 _refine_ls_R_factor_all 0.1616 _refine_ls_R_factor_gt 0.0676 _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^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1293 _refine_ls_wR_factor_ref 0.1486 _reflns_number_gt 170 _reflns_number_total 330 _reflns_threshold_expression >4sigma(I) _cod_data_source_file bk5037.cif _cod_data_source_block 1dbm _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 'Monoclinic' changed to 'monoclinic' 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_sg_symbol_H-M 'C 2 / c' _cod_database_code 2100676 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 Br Br1 0.0797(3) 0.6831(5) 0.1273(4) 0.062(4) Uani d . 1 Br Br2 0.3469(3) 0.6580(5) 0.1305(4) 0.067(4) Uani d . 1 C C1 0.206(2) 0.425(3) 0.127(3) 0.019(4) Uiso d . 1 H H1 0.1812 0.2970 0.0701 0.023 Uiso calc R 1 H H2 0.2255 0.2894 0.1825 0.023 Uiso calc R 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 Br1 0.048(4) 0.0584(15) 0.085(11) -0.0030(14) 0.030(6) -0.003(2) Br2 0.052(4) 0.0551(15) 0.105(12) 0.0050(14) 0.038(7) 0.005(2) 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' Br Br -0.2901 2.4595 '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 Br1 C1 Br2 112.5(7) Br1 C1 H1 109.1 Br2 C1 H1 109.1 Br1 C1 H2 109.1 Br2 C1 H2 109.1 H1 C1 H2 107.8 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Br1 C1 1.888(15) Br2 C1 1.961(16) C1 H1 0.9700 C1 H2 0.9700