#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003811.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_2003811
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume     C51
_journal_page_first     1632
_journal_page_last     1634
_publ_section_title
;
Diphenylarsenic(III) Iodide
;
_chemical_formula_sum     'C12 H10 As I'
_chemical_formula_weight     356.1
_symmetry_cell_setting     monoclinic
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'
_symmetry_space_group_name_H-M     'P 21/a'
_cell_length_a     11.002(6)
_cell_length_b     8.857(4)
_cell_length_c     12.246(5)
_cell_angle_alpha     90
_cell_angle_beta     91.38(3)
_cell_angle_gamma     90
_cell_volume     1193.0(10)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.982
_exptl_crystal_density_meas     ?
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_cell_measurement_reflns_used     12
_cell_measurement_theta_min     12
_cell_measurement_theta_max     16
_exptl_absorpt_coefficient_mu     5.4
_cell_measurement_temperature     293
_exptl_crystal_description     'prism'
_exptl_crystal_size_max     0.50
_exptl_crystal_size_mid     0.35
_exptl_crystal_size_min     0.30
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'pale yellow'
_chemical_compound_source     'see text'
_diffrn_measurement_device     'Hilger Y290'
_diffrn_measurement_method     '\w/2\q scans'
_exptl_absorpt_correction_type     'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_absorpt_correction_T_min     0.14
_exptl_absorpt_correction_T_max     0.23
_diffrn_reflns_number     2259
_reflns_number_total     2259
_reflns_number_observed     1755
_reflns_observed_criterion     'I>3\s(I)'
_diffrn_reflns_av_R_equivalents     ?
_diffrn_reflns_theta_max     25
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     3
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     none
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.039
_refine_ls_wR_factor_obs     0.045
_refine_ls_goodness_of_fit_obs     ?
_refine_ls_number_reflns     1755
_refine_ls_number_parameters     167
_refine_ls_hydrogen_treatment     'refall'
_refine_ls_weighting_scheme
; Weights: 4 parameter Chebyshev polynomial
;
_refine_ls_shift/esd_max     0.02
_refine_diff_density_max     0.53
_refine_diff_density_min     -0.62
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_atom_type_scat_source     'IntTabIV'
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) .438(1) 1.0436(6) .0633
    C(4) .6767(8) .334(1) 1.1183(6) .0659
    C(5) .5892(9) .231(1) 1.0928(6) .0662
    C(6) .5331(8) .233(1) .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) .50(1) .897(7) .04(2)
    H(3) .77(1) .52(1) 1.058(9) .09(3)
    H(4) .718(9) .34(1) 1.194(8) .08(3)
    H(5) .553(9) .16(1) 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) .83(1) .57(1) .592(8) .07(3)
    H(12) .744(8) .392(9) .686(7) .05(2)