#------------------------------------------------------------------------------ #$Date: 2013-12-28 09:07:06 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91932 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/50/43/1504397.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1504397 loop_ _publ_author_name 'Dziubek, Kamil F.' 'Katrusiak, Andrzej' _publ_section_title ; Polar symmetry in new high-pressure phases of chloroform and bromoform. ; _journal_issue 38 _journal_name_full 'The journal of physical chemistry. B' _journal_page_first 12001 _journal_page_last 12009 _journal_volume 112 _journal_year 2008 _chemical_formula_moiety 'C H Br3' _chemical_formula_sum 'C H Br3' _chemical_formula_weight 252.75 _chemical_melting_point 281 _chemical_name_common bromoform _chemical_name_systematic tribromomethane _space_group_IT_number 173 _symmetry_cell_setting hexagonal _symmetry_Int_Tables_number 173 _symmetry_space_group_name_Hall 'P 6c' _symmetry_space_group_name_H-M 'P 63' _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 120.00 _cell_formula_units_Z 2 _cell_length_a 6.3119(12) _cell_length_b 6.3119(12) _cell_length_c 7.151(16) _cell_measurement_reflns_used 1408 _cell_measurement_temperature 293(2) _cell_volume 246.7(6) _computing_cell_refinement 'CrysAlisRED (Oxford Diffraction, 2004)' _computing_data_collection 'CrysAlisCCD (Oxford Diffraction, 2004)' _computing_data_reduction 'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A. 2003)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.373 _diffrn_measured_fraction_theta_max 0.373 _diffrn_measurement_device_type 'KM-4 CCD' _diffrn_measurement_method '\f- and \w-scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0665 _diffrn_reflns_av_sigmaI/netI 0.0238 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 2 _diffrn_reflns_limit_l_min -2 _diffrn_reflns_number 2179 _diffrn_reflns_theta_full 29.39 _diffrn_reflns_theta_max 29.39 _diffrn_reflns_theta_min 3.73 _diffrn_source 'fine-focus sealed tube' _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 24.328 _exptl_absorpt_correction_T_max 0.17 _exptl_absorpt_correction_T_min 0.07 _exptl_absorpt_correction_type analytical _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 3.402 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cylinder _exptl_crystal_F_000 224 _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.257 _refine_diff_density_min -0.298 _refine_diff_density_rms 0.070 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.6(3) _refine_ls_extinction_coef 0.149(17) _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 0.764 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 14 _refine_ls_number_reflns 148 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.761 _refine_ls_R_factor_all 0.0304 _refine_ls_R_factor_gt 0.0253 _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^)+(0.0790P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0722 _refine_ls_wR_factor_ref 0.0761 _reflns_number_gt 136 _reflns_number_total 148 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file jp8020134_si_001.cif _[local]_cod_data_source_block bromoform_0_35_GPa _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_symetry_multiplicity' tag replaced with '_atom_site_symmetry_multiplicity'. Automatic conversion script Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius ; _cod_database_code 1504397 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Br1 Br 0.69166(12) 0.63432(11) 0.0000 0.076(2) Uani 1 1 d . C1 C 0.6667 0.3333 0.080(11) 0.06(4) Uani 1 3 d SD H1 H 0.6667 0.3333 0.231(12) 0.078 Uiso 1 3 d SD loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br1 0.0651(6) 0.0464(5) 0.122(6) 0.010(3) -0.001(4) 0.0313(3) C1 0.055(4) 0.055(4) 0.08(13) 0.000 0.000 0.027(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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Br1 C1 Br1 112(2) 3_665 2_655 n Br1 C1 Br1 112(2) 3_665 . n Br1 C1 Br1 112(2) 2_655 . n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br1 C1 1.91(2) . n C1 Br1 1.91(2) 3_665 n C1 Br1 1.91(2) 2_655 n _journal_paper_doi 10.1021/jp8020134