#------------------------------------------------------------------------------ #$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $ #$Revision: 17004 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2207459.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_2207459 loop_ _publ_author_name 'Tobias van Almsick' _publ_section_title ; Trimethylarsonium iodide ; _journal_coeditor_code BT6788 _journal_issue 12 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o4229 _journal_page_last o4230 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac 'C3 H10 As + , I -' _chemical_formula_moiety 'C3 H10 As + , I -' _chemical_formula_sum 'C3 H10 As I' _chemical_formula_weight 247.93 _chemical_melting_point ? _chemical_name_systematic ; Trimethylarsonium iodide ; _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 14.174(3) _cell_length_b 8.0458(16) _cell_length_c 6.2037(12) _cell_measurement_reflns_used 21 _cell_measurement_temperature 292(2) _cell_measurement_theta_max 15.02 _cell_measurement_theta_min 6.205 _cell_volume 707.5(2) _computing_cell_refinement R3m/V _computing_data_collection 'R3m/V (Siemens, 1989)' _computing_data_reduction 'XDISK (Siemens, 1989)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1995)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 292(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Siemens P4 four-circle' _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 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0237 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 671 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 24.99 _diffrn_reflns_theta_min 2.87 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 9.041 _exptl_absorpt_correction_T_max 0.152 _exptl_absorpt_correction_T_min 0.040 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(XPREP in SHELXTL; Sheldrick, 1995)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.328 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 456 _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.21 _refine_diff_density_max 0.815 _refine_diff_density_min -0.733 _refine_ls_extinction_coef 0.0286(17) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.156 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 30 _refine_ls_number_reflns 671 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.156 _refine_ls_R_factor_all 0.0372 _refine_ls_R_factor_gt 0.0292 _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^)+(0.0439P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0751 _refine_ls_wR_factor_ref 0.0780 _reflns_number_gt 576 _reflns_number_total 671 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bt6788.cif _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_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_chemical_melting_point' value 'not measured' was changed to '?' - the value is undefined or not given. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2207459 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' 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_type_symbol I 0.40703(3) 0.2500 0.09746(9) 0.0509(3) Uani d S 1 I As 0.08001(5) 0.2500 -0.06698(14) 0.0482(3) Uani d S 1 As H3 -0.0166 0.2500 -0.1138 0.072 Uiso calc SR 1 H C1 0.1327(4) 0.0683(7) 0.0946(9) 0.0565(14) Uani d . 1 C H1A 0.1985 0.0885 0.1196 0.085 Uiso calc R 1 H H1B 0.1253 -0.0329 0.0146 0.085 Uiso calc R 1 H H1C 0.1005 0.0588 0.2302 0.085 Uiso calc R 1 H C2 0.1695(6) 0.2500 -0.3007(13) 0.056(2) Uani d S 1 C H2A 0.1538 0.3465 -0.3792 0.084 Uiso d R 1 H H2B 0.2316 0.2500 -0.2407 0.084 Uiso d SR 1 H 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 I 0.0487(4) 0.0535(4) 0.0505(4) 0.000 -0.0053(2) 0.000 As 0.0374(4) 0.0659(5) 0.0412(5) 0.000 -0.0046(3) 0.000 C1 0.066(3) 0.048(3) 0.055(3) -0.007(3) 0.001(3) -0.002(3) C2 0.065(5) 0.057(5) 0.046(4) 0.000 0.006(4) 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' As As 0.0499 2.0058 '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 _geom_angle_publ_flag C1 As C1 7_565 98.9(3) yes C1 As C2 7_565 97.8(2) yes C1 As C2 . 97.8(2) yes C1 As H3 7_565 119.2 yes C1 As H3 . 119.2 yes C2 As H3 . 119.2 yes As C1 H1A . 109.5 ? As C1 H1B . 109.5 ? H1A C1 H1B . 109.5 ? As C1 H1C . 109.5 ? H1A C1 H1C . 109.5 ? H1B C1 H1C . 109.5 ? As C2 H2A . 103.5 ? As C2 H2B . 108.3 ? H2A C2 H2B . 114.7 ? 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 As C1 7_565 1.923(6) yes As C1 . 1.923(6) yes As C2 . 1.927(8) yes As H3 . 1.4000 yes C1 H1A . 0.9600 yes C1 H1B . 0.9600 yes C1 H1C . 0.9600 yes C2 H2A . 0.9432 yes C2 H2B . 0.9557 yes