#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001476.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_2001476
loop_
_publ_author_name
'Aquino, M. A. S.'
'Crutchley, R. J.'
'Lee, F. L.'
'Gabe, E. J.'
'Bensimon, C.'
_publ_section_title
;
 Structure of 1,4-benzenedicyanamide dianion derivatives
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1543
_journal_page_last               1547
_journal_paper_doi               10.1107/S0108270193001428
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '(C24 H20 As)2,C8 H4 N4'
_chemical_formula_sum            'C56 H44 As2 N4'
_chemical_formula_weight         922.82
_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                 110.560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7659(6)
_cell_length_b                   21.6128(13)
_cell_length_c                   11.1040(7)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    295
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      17.5
_cell_volume                     2194.4(3)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4910
_diffrn_reflns_theta_max         22.4
_diffrn_standards_decay_%        0.902
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.56
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       cubic
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.360
_refine_ls_extinction_coef       '0.150 (57) microns'
_refine_ls_goodness_of_fit_obs   1.290
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     347
_refine_ls_number_reflns         1804
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.633
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          1804
_reflns_number_total             2848
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            cd1008.cif
_cod_data_source_block           cd1008_structure_1_of_4
_cod_original_cell_volume        2194.4(2)
_cod_database_code               2001476
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
As .17051(6) .64422(3) .15075(5)
N(1) .5426(5) .3949(2) .3650(4)
N(2) .7843(6) .3621(2) .3644(5)
C(1) .5270(6) .4465(3) .4335(5)
C(2) .3900(7) .4595(3) .4413(5)
C(3) .3636(6) .5106(3) .5051(5)
C(4) .6726(9) .3799(3) .3684(5)
C(11) .3291(6) .6096(2) .1099(5)
C(12) .3511(7) .6239(3) -.0031(5)
C(13) .4725(8) .6015(3) -.0232(6)
C(14) .5691(7) .5639(3) .0667(7)
C(15) .5471(7) .5482(3) .1774(6)
C(16) .4253(7) .5704(3) .1994(5)
C(21) .0831(5) .5811(2) .2193(5)
C(22) .0725(7) .5214(3) .1709(6)
C(23) -.0015(7) .4773(3) .2145(7)
C(24) -.0611(7) .4923(3) .3048(7)
C(25) -.0486(7) .5512(3) .3547(6)
C(26) .0244(7) .5957(3) .3105(6)
C(31) .2417(6) .7089(3) .2742(5)
C(32) .3634(7) .6991(3) .3781(6)
C(33) .4183(8) .7453(4) .4686(6)
C(34) .3484(8) .7995(3) .4574(6)
C(35) .2261(9) .8093(3) .3558(8)
C(36) .1718(8) .7644(3) .2624(7)
C(41) .0254(6) .6756(3) -.0012(5)
C(42) .0548(7) .7251(3) -.0653(6)
C(43) -.0469(8) .7465(3) -.1772(6)
C(44) -.1796(8) .7174(3) -.2256(6)
C(45) -.2135(6) .6681(3) -.1634(6)
C(46) -.1104(6) .6465(3) -.0496(5)
H(2) .312(5) .430(2) .397(4)
H(3) .269(5) .518(2) .503(5)
H(12) .285(5) .651(2) -.062(5)
H(13) .489(6) .608(3) -.096(5)
H(14) .655(6) .550(2) .054(5)
H(15) .616(6) .522(2) .246(5)
H(16) .411(5) .561(2) .276(5)
H(22) .105(6) .513(2) .108(5)
H(23) -.008(6) .436(2) .183(5)
H(24) -.111(6) .463(2) .338(5)
H(25) -.099(6) .562(3) .411(5)
H(26) .030(5) .634(2) .343(5)
H(32) .408(6) .660(2) .387(5)
H(33) .494(6) .738(3) .539(5)
H(34) .382(6) .832(2) .523(5)
H(35) .182(7) .844(3) .340(6)
H(36) .089(6) .769(3) .200(6)
H(42) .140(6) .743(3) -.030(5)
H(43) -0.029(6) 0.779(3) -0.224(5)
H(44) -0.243(6) 0.733(2) -0.304(5)
H(45) -0.302(5) 0.647(2) -0.205(5)
H(46) -0.133(6) 0.616(2) -0.002(5)
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(11) As C(21) 109.2(2) no
C(11) As C(31) 109.6(2) no
C(11) As C(41) 110.0(2) no
C(21) As C(31) 109.8(2) no
C(21) As C(41) 108.1(2) no
C(31) As C(41) 110.2(2) no
C(1) N(1) C(4) 118.7(5) yes
N(1) C(1) C(2) 119.1(5) yes
N(1) C(1) C(3)a 126.0(6) no
C(2) C(1) C(3)a 114.8(5) yes
C(1) C(2) C(3) 123.1(5) yes
C(1) C(2) H(2) 115(3) yes
C(3) C(2) H(2) 121(3) no
C(1)a C(3) C(2) 122.1(6) no
C(1)a C(3) H(3) 118(3) no
C(2) C(3) H(3) 119(3) no
N(1) C(4) N(2) 174.1(6) yes
As C(11) C(12) 121.7(4) no
As C(11) C(16) 118.0(4) no
C(12) C(11) C(16) 120.3(5) no
C(11) C(12) C(13) 119.3(5) no
C(11) C(12) H(12) 118(3) no
C(13) C(12) H(12) 121(3) no
C(12) C(13) C(14) 120.2(6) no
C(12) C(13) H(13) 122(4) no
C(14) C(13) H(13) 117(4) no
C(13) C(14) C(15) 121.2(6) no
C(13) C(14) H(14) 119(3) no
C(15) C(14) H(14) 119(3) no
C(14) C(15) C(16) 119.4(6) no
C(14) C(15) H(15) 123(3) no
C(16) C(15) H(15) 117(3) no
C(11) C(16) C(15) 119.6(5) no
C(11) C(16) H(16) 120(3) no
C(15) C(16) H(16) 119(3) no
As C(21) C(22) 119.6(4) no
As C(21) C(26) 119.7(4) no
C(22) C(21) C(26) 120.6(5) no
C(21) C(22) C(23) 118.9(6) no
C(21) C(22) H(22) 120(3) no
C(23) C(22) H(22) 120(3) no
C(22) C(23) C(24) 120.2(6) no
C(22) C(23) H(23) 119(3) no
C(24) C(23) H(23) 120(3) no
C(23) C(24) C(25) 121.1(6) no
C(23) C(24) H(24) 122(3) no
C(25) C(24) H(24) 116(3) no
C(24) C(25) C(26) 118.9(6) no
C(24) C(25) H(25) 119(3) no
C(26) C(25) H(25) 121(3) no
C(21) C(26) C(25) 120.4(6) no
C(21) C(26) H(26) 121(3) no
C(25) C(26) H(26) 117(3) no
As C(31) C(32) 119.2(5) no
As C(31) C(36) 122.1(4) no
C(32) C(31) C(36) 118.7(5) no
C(31) C(32) C(33) 120.5(6) no
C(31) C(32) H(32) 117(3) no
C(33) C(32) H(32) 121(3) no
C(32) C(33) C(34) 120.5(6) no
C(32) C(33) H(33) 120(4) no
C(34) C(33) H(33) 118(4) no
C(33) C(34) C(35) 119.4(6) no
C(33) C(34) H(34) 122(3) no
C(35) C(34) H(34) 118(3) no
C(34) C(35) C(36) 120.9(6) no
C(34) C(35) H(35) 123(4) no
C(36) C(35) H(35) 115(4) no
C(31) C(36) C(35) 119.9(6) no
C(31) C(36) H(36) 118(4) no
C(35) C(36) H(36) 121(4) no
As C(41) C(42) 120.7(4) no
As C(41) C(46) 119.5(4) no
C(42) C(41) C(46) 119.8(5) no
C(41) C(42) C(43) 121.1(6) no
C(41) C(42) H(42) 116(4) no
C(43) C(42) H(42) 121(4) no
C(42) C(43) C(44) 119.1(6) no
C(42) C(43) H(43) 122(3) no
C(44) C(43) H(43) 117(3) no
C(43) C(44) C(45) 121.5(6) no
C(43) C(44) H(44) 115(3) no
C(45) C(44) H(44) 123(3) no
C(44) C(45) C(46) 119.5(6) no
C(44) C(45) H(45) 118(3) no
C(46) C(45) H(45) 121(3) no
C(41) C(46) C(45) 119.1(6) no
C(41) C(46) H(46) 119(3) no
C(45) C(46) H(46) 121(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
As C(11) 1.913(5) no
As C(21) 1.903(5) no
As C(31) 1.909(5) no
As C(41) 1.906(5) no
N(1) C(1) 1.388(8) yes
N(1) C(4) 1.299(10) yes
N(2) C(4) 1.172(10) yes
C(1) C(2) 1.399(9) yes
C(1) C(3)a 1.398(8) no
C(2) C(3) 1.385(9) yes
C(2) H(2) 0.98(5) yes
C(3) C(1)a 1.398(8) no
C(3) H(3) 0.93(5) no
C(11) C(12) 1.380(8) no
C(11) C(16) 1.389(8) no
C(12) C(13) 1.370(10) no
C(12) H(12) 0.94(5) no
C(13) C(14) 1.374(10) no
C(13) H(13) 0.89(5) no
C(14) C(15) 1.363(10) no
C(14) H(14) 0.94(6) no
C(15) C(16) 1.381(9) no
C(15) H(15) 1.00(5) no
C(16) H(16) 0.94(5) no
C(21) C(22) 1.387(8) no
C(21) C(26) 1.364(9) no
C(22) C(23) 1.384(10) no
C(22) H(22) 0.88(5) no
C(23) C(24) 1.364(11) no
C(23) H(23) 0.96(5) no
C(24) C(25) 1.377(10) no
C(24) H(24) 0.94(5) no
C(25) C(26) 1.385(9) no
C(25) H(25) 0.95(5) no
C(26) H(26) 0.90(5) no
C(31) C(32) 1.351(8) no
C(31) C(36) 1.364(9) no
C(32) C(33) 1.384(10) no
C(32) H(32) 0.93(5) no
C(33) C(34) 1.339(11) no
C(33) H(33) 0.88(6) no
C(34) C(35) 1.341(11) no
C(34) H(34) 0.99(5) no
C(35) C(36) 1.383(10) no
C(35) H(35) 0.86(6) no
C(36) H(36) 0.87(6) no
C(41) C(42) 1.371(8) no
C(41) C(46) 1.393(8) no
C(42) C(43) 1.370(9) no
C(42) H(42) 0.88(5) no
C(43) C(44) 1.369(11) no
C(43) H(43) 0.92(5) no
C(44) C(45) 1.372(11) no
C(44) H(44) 0.93(5) no
C(45) C(46) 1.392(8) no
C(45) H(45) 0.94(5) no
C(46) H(46) 0.92(5) no
