#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/14/2001478.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_2001478
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 H2 Cl2 N4'
_chemical_formula_sum            'C56 H42 As2 Cl2 N4'
_chemical_formula_weight         991.71
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.875(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.867(2)
_cell_length_b                   18.3696(19)
_cell_length_c                   13.1791(11)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      20
_cell_volume                     2328.7(6)
_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  0.006
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3068
_diffrn_reflns_theta_max         22.45
_diffrn_standards_decay_%        0.55
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.59
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       cubic
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.290
_refine_ls_extinction_coef       '0.842 (32) microns'
_refine_ls_goodness_of_fit_obs   4.02
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     374
_refine_ls_number_reflns         2685
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         280
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.020
_reflns_number_observed          2685
_reflns_number_total             3041
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            cd1008.cif
_cod_data_source_block           cd1008_structure_3_of_4
_cod_original_cell_volume        2328.8(16)
_cod_database_code               2001478
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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
As .74097(3) .579932(14) .13745(2)
Cl .31768(7) .96919(4) 1.05046(6)
N(1) -.0486(3) .75236(13) .9337(2)
N(2) .1035(2) .85947(13) .97190(18)
C(1) .0179(3) .80482(17) .9515(2)
C(2) .0495(3) .92818(15) .98368(18)
C(3) .1394(3) .98515(15) 1.02200(19)
C(4) -.0916(3) .94632(16) .9612(2)
C(5) .7779(2) .54540(14) .00957(19)
C(6) .7711(3) .47181(16) -.0109(3)
C(7) .7921(3) .44574(19) -.1035(3)
C(8) .8204(3) .4923(2) -.1762(3)
C(9) .8281(3) .56579(19) -.1569(3)
C(10) .8067(3) .59307(17) -.0638(2)
C(11) .8952(3) .63090(14) .2185(2)
C(12) .9693(3) .67929(16) .1723(3)
C(13) 1.0817(4) .71571(19) .2336(4)
C(14) 1.1174(4) .7035(2) .3387(4)
C(15) 1.0434(4) .6573(2) .3850(3)
C(16) .9302(4) .62080(18) .3252(3)
C(17) .5856(2) .64374(13) .1096(2)
C(18) .5533(3) .68228(16) .1912(3)
C(19) .4443(3) .73131(17) .1717(3)
C(20) .3685(3) .74211(18) .0723(3)
C(21) .3997(3) .70319(19) -.0074(3)
C(22) .5072(3) .65390(16) .0099(3)
C(23) .7060(3) .49685(13) .21524(18)
C(24) .8157(3) .45022(17) .2526(2)
C(25) .7905(4) .38805(18) .3049(3)
C(26) .6608(4) .37319(19) .3183(3)
C(27) .5529(4) .4197(2) .2814(2)
C(28) .5762(3) .48219(17) .2295(2)
H(4) -.156(2) .9144(11) .9427(16)
H(6) .749(2) .4411(11) .0333(15)
H(7) .783(3) .3941(16) -.116(2)
H(8) .836(2) .4749(13) -.2403(18)
H(9) .853(2) .5981(13) -.2026(18)
H(10) .821(2) .6434(12) -.0482(17)
H(12) .943(3) .6863(14) .0935(19)
H(13) 1.132(3) .7508(15) .200(2)
H(14) 1.199(3) .7272(15) .374(2)
H(15) 1.070(3) .6457(17) .463(3)
H(16) .880(3) .5890(13) .3529(18)
H(18) .608(2) .6757(12) .2594(17)
H(19) .427(3) .7536(14) .2278(18)
H(20) .291(3) .7769(13) .0634(18)
H(21) .357(3) .7088(14) -.0704(19)
H(22) .530(2) .6255(12) -.0428(18)
H(24) .908(3) .4597(13) .2418(18)
H(25) .867(3) .3579(14) .332(2)
H(26) 0.637(3) 0.3316(16) 0.357(2)
H(27) 0.460(3) 0.4079(14) 0.2907(19)
H(28) 0.511(2) 0.5122(12) 0.2056(17)
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(5) As C(11) 111.90(11) no
C(5) As C(17) 109.80(11) no
C(5) As C(23) 107.50(11) no
C(11) As C(17) 108.40(10) no
C(11) As C(23) 108.04(11) no
C(17) As C(23) 111.21(11) no
C(1) N(2) C(2) 118.4(2) yes
N(1) C(1) N(2) 174.2(3) yes
N(2) C(2) C(3) 119.5(2) yes
N(2) C(2) C(4) 125.5(3) yes
C(3) C(2) C(4) 115.0(2) yes
Cl C(3) C(2) 118.9(2) yes
Cl C(3) C(4)a 119.0(2) no
C(2) C(3) C(4)a 122.1(2) yes
C(2) C(4) C(3)a 122.9(3) no
C(2) C(4) H(4) 122.2(14) no
C(3)a C(4) H(4) 114.5(14) no
As C(5) C(6) 119.2(2) no
As C(5) C(10) 121.1(2) no
C(6) C(5) C(10) 119.6(3) no
C(5) C(6) C(7) 120.5(3) no
C(5) C(6) H(6) 120.8(13) no
C(7) C(6) H(6) 118.6(13) no
C(6) C(7) C(8) 120.3(3) no
C(6) C(7) H(7) 117.8(17) no
C(8) C(7) H(7) 121.9(17) no
C(7) C(8) C(9) 120.0(3) no
C(7) C(8) H(8) 121.0(15) no
C(9) C(8) H(8) 119.0(15) no
C(8) C(9) C(10) 120.4(3) no
C(8) C(9) H(9) 121.8(14) no
C(10) C(9) H(9) 117.6(14) no
C(5) C(10) C(9) 119.2(3) no
C(5) C(10) H(10) 120.7(14) no
C(9) C(10) H(10) 119.8(14) no
As C(11) C(12) 120.5(2) no
As C(11) C(16) 119.5(2) no
C(12) C(11) C(16) 120.0(3) no
C(11) C(12) C(13) 119.2(3) no
C(11) C(12) H(12) 119.5(14) no
C(13) C(12) H(12) 121.2(14) no
C(12) C(13) C(14) 120.1(4) no
C(12) C(13) H(13) 118.3(17) no
C(14) C(13) H(13) 121.5(17) no
C(13) C(14) C(15) 121.1(4) no
C(13) C(14) H(14) 115.0(18) no
C(15) C(14) H(14) 123.9(18) no
C(14) C(15) C(16) 119.7(4) no
C(14) C(15) H(15) 122.7(18) no
C(16) C(15) H(15) 117.6(18) no
C(11) C(16) C(15) 120.0(4) no
C(11) C(16) H(16) 117.7(16) no
C(15) C(16) H(16) 122.2(16) no
As C(17) C(18) 118.8(2) no
As C(17) C(22) 121.6(2) no
C(18) C(17) C(22) 119.6(3) no
C(17) C(18) C(19) 119.6(3) no
C(17) C(18) H(18) 119.3(13) no
C(19) C(18) H(18) 121.1(13) no
C(18) C(19) C(20) 120.6(3) no
C(18) C(19) H(19) 115.5(16) no
C(20) C(19) H(19) 123.9(16) no
C(19) C(20) C(21) 119.5(3) no
C(19) C(20) H(20) 116.8(14) no
C(21) C(20) H(20) 123.6(14) no
C(20) C(21) C(22) 121.1(3) no
C(20) C(21) H(21) 123.0(17) no
C(22) C(21) H(21) 115.9(17) no
C(17) C(22) C(21) 119.7(3) no
C(17) C(22) H(22) 117.2(14) no
C(21) C(22) H(22) 123.1(14) no
As C(23) C(24) 117.7(2) no
As C(23) C(28) 121.3(2) no
C(24) C(23) C(28) 120.9(3) no
C(23) C(24) C(25) 118.4(3) no
C(23) C(24) H(24) 121.6(14) no
C(25) C(24) H(24) 120.0(14) no
C(24) C(25) C(26) 120.6(3) no
C(24) C(25) H(25) 117.3(16) no
C(26) C(25) H(25) 122.1(16) no
C(25) C(26) C(27) 120.7(3) no
C(25) C(26) H(26) 124.8(16) no
C(27) C(26) H(26) 114.5(16) no
C(26) C(27) C(28) 119.6(3) no
C(26) C(27) H(27) 119.7(15) no
C(28) C(27) H(27) 120.7(15) no
C(23) C(28) C(27) 119.8(3) no
C(23) C(28) H(28) 118.4(15) no
C(27) C(28) H(28) 121.8(15) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
As C(5) 1.910(2) no
As C(11) 1.900(3) no
As C(17) 1.900(2) no
As C(23) 1.913(2) no
Cl C(3) 1.740(3) yes
N(1) C(1) 1.160(4) yes
N(2) C(1) 1.301(4) yes
N(2) C(2) 1.392(3) yes
C(2) C(3) 1.392(4) yes
C(2) C(4) 1.398(4) no
C(3) C(4)a 1.379(4) yes
C(4) C(3)a 1.379(4) no
C(4) H(4) 0.86(2) yes
C(5) C(6) 1.377(4) no
C(5) C(10) 1.380(4) no
C(6) C(7) 1.369(5) no
C(6) H(6) 0.87(2) no
C(7) C(8) 1.358(5) no
C(7) H(7) 0.96(3) no
C(8) C(9) 1.373(5) no
C(8) H(8) 0.95(3) no
C(9) C(10) 1.385(4) no
C(9) H(9) 0.92(2) no
C(10) H(10) 0.95(2) no
C(11) C(12) 1.376(4) no
C(11) C(16) 1.384(4) no
C(12) C(13) 1.389(5) no
C(12) H(12) 1.02(3) no
C(13) C(14) 1.370(7) no
C(13) H(13) 0.98(3) no
C(14) C(15) 1.351(7) no
C(14) H(14) 0.94(3) no
C(15) C(16) 1.387(5) no
C(15) H(15) 1.03(3) no
C(16) H(16) 0.90(2) no
C(17) C(18) 1.383(4) no
C(17) C(22) 1.381(4) no
C(18) C(19) 1.382(4) no
C(18) H(18) 0.95(2) no
C(19) C(20) 1.371(5) no
C(19) H(19) 0.90(2) no
C(20) C(21) 1.361(6) no
C(20) H(20) 0.99(3) no
C(21) C(22) 1.375(5) no
C(21) H(21) 0.85(3) no
C(22) H(22) 0.93(2) no
C(23) C(24) 1.382(4) no
C(23) C(28) 1.362(4) no
C(24) C(25) 1.385(5) no
C(24) H(24) 0.97(2) no
C(25) C(26) 1.358(6) no
C(25) H(25) 0.94(3) no
C(26) C(27) 1.367(6) no
C(26) H(26) 0.98(3) no
C(27) C(28) 1.381(5) no
C(27) H(27) 0.97(3) no
C(28) H(28) 0.85(2) no
