#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003811.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_2003811 loop_ _publ_author_name 'Begley, M. J.' 'Sowerby, D. B.' 'Silaghi-Dumitrescu, L.' _publ_section_title ; Diphenylarsenic(III) Iodide ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1632 _journal_page_last 1634 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C12 H10 As I' _chemical_formula_weight 356.1 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 91.38(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.002(6) _cell_length_b 8.857(4) _cell_length_c 12.246(5) _cell_measurement_reflns_used 12 _cell_measurement_temperature 293 _cell_measurement_theta_max 16 _cell_measurement_theta_min 12 _cell_volume 1193.0(10) _diffrn_measurement_device 'Hilger Y290' _diffrn_measurement_method '\w/2\q scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 2259 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% none _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 5.4 _exptl_absorpt_correction_T_max 0.23 _exptl_absorpt_correction_T_min 0.14 _exptl_absorpt_correction_type 'empirical (DIFABS; Walker & Stuart, 1983)' _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.982 _exptl_crystal_description prism _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.30 _refine_diff_density_max 0.53 _refine_diff_density_min -0.62 _refine_ls_extinction_method none _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 167 _refine_ls_number_reflns 1755 _refine_ls_R_factor_obs 0.039 _refine_ls_shift/esd_max 0.02 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme ' Weights: 4 parameter Chebyshev polynomial' _refine_ls_wR_factor_obs 0.045 _reflns_number_observed 1755 _reflns_number_total 2259 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file mu1163.cif _[local]_cod_data_source_block mu1163a _cod_database_code 2003811 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,z -x,-y,-z 1/2-x,1/2+y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv I(1) .58009(5) .08604(5) .69855(4) .0586 As(1) .48010(5) .33026(8) .77258(5) .0488 C(1) .5679(5) .3360(7) .9120(5) .0449 C(2) .6551(6) .4398(9) .9395(6) .0522 C(3) .7107(7) .4380(10) 1.0436(6) .0633 C(4) .6767(8) .3340(10) 1.1183(6) .0659 C(5) .5892(9) .2310(10) 1.0928(6) .0662 C(6) .5331(8) .2330(10) .9904(6) .0622 C(7) .5708(5) .4767(7) .6875(4) .0441 C(8) .5007(6) .5866(8) .6349(5) .0545 C(9) .5559(8) .6942(8) .5709(5) .0601 C(10) .6795(9) .6902(9) .5564(6) .0649 C(11) .7496(8) .5800(9) .6073(6) .0650 C(12) .6946(6) .4731(8) .6724(5) .0515 H(2) .668(8) .500(10) .897(7) .04(2) H(3) .770(10) .520(10) 1.058(9) .09(3) H(4) .718(9) .340(10) 1.194(8) .08(3) H(5) .553(9) .160(10) 1.144(8) .07(3) H(6) .489(7) .179(9) .969(6) .03(2) H(8) .401(9) .587(9) .639(7) .06(2) H(9) .503(7) .781(8) .530(6) .04(2) H(10) .708(7) .763(9) .508(7) .04(2) H(11) .830(10) .570(10) .592(8) .07(3) H(12) .744(8) .392(9) .686(7) .05(2) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C(1) As(1) I(1) 97.0(2) yes C(7) As(1) I(1) 98.1(2) yes C(7) As(1) C(1) 101.7(2) yes C(2) C(1) As(1) 124.5(5) yes C(6) C(1) As(1) 116.9(6) yes C(6) C(1) C(2) 118.5(7) no C(3) C(2) C(1) 120.3(7) no C(4) C(3) C(2) 120.0(8) no C(5) C(4) C(3) 120.4(7) no C(6) C(5) C(4) 119.8(7) no C(5) C(6) C(1) 120.8(8) no C(8) C(7) As(1) 115.3(5) yes C(12) C(7) As(1) 125.1(5) yes C(12) C(7) C(8) 119.6(6) no C(9) C(8) C(7) 119.9(7) no C(10) C(9) C(8) 120.2(7) no C(11) C(10) C(9) 120.1(7) no C(12) C(11) C(10) 119.7(8) no C(11) C(12) C(7) 120.5(7) no H(2) C(2) C(1) 117(6) no H(2) C(2) C(3) 123(6) no H(3) C(3) C(2) 115(6) no H(3) C(3) C(4) 125(6) no H(4) C(4) C(3) 117(6) no H(4) C(4) C(5) 123(6) no H(5) C(5) C(4) 124(6) no H(5) C(5) C(6) 115(6) no H(6) C(6) C(1) 113(6) no H(6) C(6) C(5) 126(6) no H(8) C(8) C(7) 122(4) no H(8) C(8) C(9) 118(4) no H(9) C(9) C(8) 121(4) no H(9) C(9) C(10) 119(4) no H(10) C(10) C(9) 115(4) no H(10) C(10) C(11) 125(5) no H(11) C(11) C(10) 118(6) no H(11) C(11) C(12) 121(6) no H(12) C(12) C(7) 125(5) no H(12) C(12) C(11) 113(5) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag I(1) As(1) 2.6000(10) yes As(1) C(1) 1.942(6) yes As(1) C(7) 1.953(6) yes C(1) C(2) 1.366(9) no C(1) C(6) 1.380(10) no C(2) C(3) 1.400(10) no C(3) C(4) 1.360(10) no C(4) C(5) 1.360(10) no C(5) C(6) 1.380(10) no C(7) C(8) 1.390(9) no C(7) C(12) 1.379(8) no C(9) C(10) 1.380(10) no C(10) C(11) 1.380(10) no C(11) C(12) 1.390(10) no C(2) H(2) .77(9) no C(3) H(3) 1.00(10) no C(4) H(4) 1.00(10) no C(5) H(5) 1.00(10) no C(6) H(6) .73(7) no C(8) H(8) 1.10(9) no C(9) H(9) 1.08(7) no C(10) H(10) .93(8) no C(11) H(11) .90(10) no C(12) H(12) .92(8) no