#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/14/2001479.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_2001479
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 Cl4 N4'
_chemical_formula_sum            'C56 H40 As2 Cl4 N4'
_chemical_formula_weight         1060.60
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                101.936(11)
_cell_angle_beta                 103.436(8)
_cell_angle_gamma                90.783(10)
_cell_formula_units_Z            4
_cell_length_a                   10.0609(10)
_cell_length_b                   10.2590(11)
_cell_length_c                   12.0028(10)
_cell_measurement_reflns_used    112
_cell_measurement_temperature    295
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      20
_cell_volume                     1176.4(2)
_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  0.040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8199
_diffrn_reflns_theta_max         22.45
_diffrn_standards_decay_%        0.731
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.38
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       cubic
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.790
_refine_ls_extinction_coef       '0.052 (13) microns'
_refine_ls_goodness_of_fit_obs   1.974
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3606
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.506
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.029
_reflns_number_observed          3606
_reflns_number_total             5627
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            cd1008.cif
_cod_data_source_block           cd1008_structure_4_of_4
_cod_database_code               2001479
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl(1) .88530(12) 0.54855(12) 0.24951(19)
Cl(2) 1.18638(12) 0.48099(13) 0.32588(10)
C(1) .9483(4) 0.5234(4) 0.3896(3)
C(2) 1.0816(4) 0.4915(4) 0.4242(4)
C(3) .8569(4) 0.5354(4) 0.4654(4)
N(1) .7241(4) 0.5678(3) 0.4438(3)
C(4) .6503(5) 0.6087(4) 0.3551(4)
N(2) .5684(4) 0.6489(4) 0.2865(3)
As .21840(4) 0.95670(4) 0.82736(4)
C(1a) .2778(4) 1.1212(4) 0.9387(3)
C(2a) .2895(5) 1.1265(4) 1.0562(4)
C(3a) .3329(5) 1.2475(5) 1.1360(4)
C(4a) .3673(5) 1.3586(5) 1.0982(5)
C(5a) .3541(5) 1.3536(4) 0.9808(4)
C(6a) .3089(4) 1.2343(4) 0.8997(4)
C(1b) .0528(4) 0.9774(4) 0.7204(3)
C(2b) -.0059(5) 1.0986(5) 0.7294(4)
C(3b) -.1198(5) 1.1180(5) 0.6472(4)
C(4b) -.1764(5) 1.0148(6) 0.5549(4)
C(5b) -.1209(5) 0.8933(5) 0.5461(4)
C(6b) -.0070(5) 0.8752(5) 0.6279(4)
C(1c) .3518(4) 0.9021(4) 0.7373(3)
C(2c) .4445(4) 0.9966(4) 0.7258(4)
C(3c) .5264(5) 0.9568(5) 0.6485(4)
C(4c) .5135(5) 0.8278(5) 0.5834(4)
C(5c) .4227(5) 0.7340(5) 0.5964(4)
C(6c) .3398(4) 0.7711(4) 0.6742(4)
C(1d) .1921(4) 0.8252(4) 0.9145(3)
C(2d) .0595(5) 0.7839(4) 0.9147(4)
C(3d) .0443(5) 0.6998(5) 0.9878(4)
C(4d) .1566(6) 0.6619(5) 1.0596(4)
C(5d) .2883(5) 0.7040(4) 1.0597(4)
C(6d) .3063(4) 0.7857(4) 0.9854(4)
H(a2) .273(3) 1.050(3) 1.085(3)
H(a3) .349(4) 1.248(4) 1.216(3)
H(a4) .407(4) 1.436(4) 1.152(3)
H(a5) .370(4) 1.435(4) 0.947(3)
H(a6) .300(4) 1.230(4) 0.822(3)
H(b2) .032(4) 1.158(4) 0.785(3)
H(b3) -.168(4) 1.197(4) 0.647(4)
H(b4) -.250(4) 1.022(4) 0.498(3)
H(b5) -.166(4) 0.827(4) 0.484(4)
H(b6) .036(4) 0.803(4) 0.622(4)
H(c2) .462(3) 1.083(3) 0.776(3)
H(c3) .602(4) 1.026(4) 0.651(4)
H(c4) .573(4) 0.798(4) 0.534(3)
H(c5) .405(4) 0.633(5) 0.550(4)
H(c6) .276(4) 0.705(4) 0.679(3)
H(d2) -.018(4) 0.808(4) 0.855(3)
H(d3) -.043(4) 0.668(4) 0.980(3)
H(d4) .147(4) 0.602(4) 1.113(3)
H(d5) .371(4) 0.681(4) 1.117(3)
H(d6) .407(4) 0.837(4) 0.992(3)
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
Cl(1) C(1) C(2) 120.1(3) yes
Cl(1) C(1) C(3) 117.6(3) no
C(2) C(1) C(3) 122.3(4) yes
Cl(2) C(2) C(1) 119.0(3) no
Cl(2) C(2) C(3)a 115.7(3) yes
C(1) C(2) C(3)a 125.2(4) no
C(1) C(3) C(2)a 112.5(4) no
C(1) C(3) N(1) 128.7(4) no
C(2)a C(3) N(1) 118.9(4) yes
C(3) N(1) C(4) 130.1(4) yes
N(1) C(4) N(2) 168.8(5) yes
C(1a) As C(1b) 109.82(16) no
C(1a) As C(1c) 111.43(16) no
C(1a) As C(1d) 107.02(17) no
C(1b) As C(1c) 107.51(16) no
C(1b) As C(1d) 110.87(17) no
C(1c) As C(1d) 110.22(17) no
As C(1a) C(2a) 119.6(3) no
As C(1a) C(6a) 119.5(3) no
C(2a) C(1a) C(6a) 120.9(4) no
C(1a) C(2a) C(3a) 118.7(4) no
C(1a) C(2a) H(a2) 122.1(19) no
C(3a) C(2a) H(a2) 119.1(19) no
C(2a) C(3a) C(4a) 120.6(5) no
C(2a) C(3a) H(a3) 118.(3) no
C(4a) C(3a) H(a3) 121.(3) no
C(3a) C(4a) C(5a) 120.6(4) no
C(3a) C(4a) H(a4) 120(3) no
C(5a) C(4a) H(a4) 118(3) no
C(4a) C(5a) C(6a) 119.6(5) no
C(4a) C(5a) H(a5) 124.(2) no
C(6a) C(5a) H(a5) 116.(2) no
C(1a) C(6a) C(5a) 119.6(4) no
C(1a) C(6a) H(a6) 120.(2) no
C(5a) C(6a) H(a6) 120.(2) no
As C(1b) C(2b) 120.6(3) no
As C(1b) C(6b) 121.1(3) no
C(2b) C(1b) C(6b) 118.2(4) no
C(1b) C(2b) C(3b) 121.2(4) no
C(1b) C(2b) H(b2) 116(3) no
C(3b) C(2b) H(b2) 122(3) no
C(2b) C(3b) C(4b) 119.4(5) no
C(2b) C(3b) H(b3) 126(3) no
C(4b) C(3b) H(b3) 113(3) no
C(3b) C(4b) C(5b) 120.1(5) no
C(3b) C(4b) H(b4) 123.(3) no
C(5b) C(4b) H(b4) 117.(2) no
C(4b) C(5b) C(6b) 120.1(4) no
C(4b) C(5b) H(b5) 116(3) no
C(6b) C(5b) H(b5) 123(3) no
C(1b) C(6b) C(5b) 121.0(4) no
C(1b) C(6b) H(b6) 115(3) no
C(5b) C(6b) H(b6) 122(3) no
As C(1c) C(2c) 119.7(3) no
As C(1c) C(6c) 117.8(3) no
C(2c) C(1c) C(6c) 122.0(4) no
C(1c) C(2c) C(3c) 117.9(4) no
C(1c) C(2c) H(c2) 122.(2) no
C(3c) C(2c) H(c2) 119.(2) no
C(2c) C(3c) C(4c) 120.7(5) no
C(2c) C(3c) H(c3) 115.(2) no
C(4c) C(3c) H(c3) 124.(2) no
C(3c) C(4c) C(5c) 121.1(4) no
C(3c) C(4c) H(c4) 122.(2) no
C(5c) C(4c) H(c4) 117.(2) no
C(4c) C(5c) C(6c) 119.3(4) no
C(4c) C(5c) H(c5) 126.(2) no
C(6c) C(5c) H(c5) 114.(2) no
C(1c) C(6c) C(5c) 118.9(4) no
C(1c) C(6c) H(c6) 124.(2) no
C(5c) C(6c) H(c6) 117.(2) no
As C(1d) C(2d) 119.5(3) no
As C(1d) C(6d) 118.1(3) no
C(2d) C(1d) C(6d) 122.0(4) no
C(1d) C(2d) C(3d) 118.0(4) no
C(1d) C(2d) H(d2) 118.(2) no
C(3d) C(2d) H(d2) 124.(2) no
C(2d) C(3d) C(4d) 120.4(5) no
C(2d) C(3d) H(d3) 115(3) no
C(4d) C(3d) H(d3) 124(3) no
C(3d) C(4d) C(5d) 121.4(5) no
C(3d) C(4d) H(d4) 121.(2) no
C(5d) C(4d) H(d4) 117.(2) no
C(4d) C(5d) C(6d) 119.3(5) no
C(4d) C(5d) H(d5) 121.(2) no
C(6d) C(5d) H(d5) 120.(2) no
C(1d) C(6d) C(5d) 118.9(4) no
C(1d) C(6d) H(d6) 118.(2) no
C(5d) C(6d) H(d6) 123.(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl(1) C(1) 1.728(4) yes
Cl(2) C(2) 1.744(4) no
C(1) C(2) 1.374(6) yes
C(1) C(3) 1.426(6) yes
C(2) C(3)a 1.411(6) no
C(3) C(2)a 1.411(6) no
C(3) N(1) 1.360(6) yes
N(1) C(4) 1.299(6) yes
C(4) N(2) 1.167(7) yes
As C(1a) 1.913(3) no
As C(1b) 1.897(4) no
As C(1c) 1.932(4) no
As C(1d) 1.920(4) no
C(1a) C(2a) 1.378(6) no
C(1a) C(6a) 1.395(6) no
C(2a) C(3a) 1.396(6) no
C(2a) H(a2) 0.95(4) no
C(3a) C(4a) 1.379(8) no
C(3a) H(a3) 0.93(4) no
C(4a) C(5a) 1.375(8) no
C(4a) H(a4) 0.93(4) no
C(5a) C(6a) 1.392(6) no
C(5a) H(a5) 1.02(4) no
C(6a) H(a6) 0.91(4) no
C(1b) C(2b) 1.379(6) no
C(1b) C(6b) 1.372(6) no
C(2b) C(3b) 1.373(7) no
C(2b) H(b2) 0.82(3) no
C(3b) C(4b) 1.370(7) no
C(3b) H(b3) 0.95(4) no
C(4b) C(5b) 1.367(8) no
C(4b) H(b4) 0.90(4) no
C(5b) C(6b) 1.368(7) no
C(5b) H(b5) 0.92(4) no
C(6b) H(b6) 0.86(4) no
C(1c) C(2c) 1.385(6) no
C(1c) C(6c) 1.388(6) no
C(2c) C(3c) 1.383(6) no
C(2c) H(c2) 0.95(3) no
C(3c) C(4c) 1.379(7) no
C(3c) H(c3) 1.02(4) no
C(4c) C(5c) 1.374(8) no
C(4c) H(c4) 0.95(4) no
C(5c) C(6c) 1.391(6) no
C(5c) H(c5) 1.06(4) no
C(6c) H(c6) 0.95(4) no
C(1d) C(2d) 1.395(6) no
C(1d) C(6d) 1.381(6) no
C(2d) C(3d) 1.381(7) no
C(2d) H(d2) 1.00(4) no
C(3d) C(4d) 1.367(8) no
C(3d) H(d3) 0.91(4) no
C(4d) C(5d) 1.388(7) no
C(4d) H(d4) 0.99(4) no
C(5d) C(6d) 1.383(7) no
C(5d) H(d5) 1.01(4) no
C(6d) H(d6) 1.11(4) no
