#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:15:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180384 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/53/7205338.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_7205338
loop_
_publ_author_name
'Yi, Fei-Yan'
'Xu, Hai-Bing'
'Zhou, Tian-Hua'
'Mao, Jiang-Gao'
_publ_section_title
;
 Towards rational design of zinc(ii) and cadmium(ii)
 sulfonate-arsonates with low dimensional aggregations
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1480
_journal_paper_doi               10.1039/c0ce00375a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C36 H34 As2 Cd2 N4 O14 S2'
_chemical_formula_weight         1185.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                60.83(3)
_cell_angle_beta                 73.29(4)
_cell_angle_gamma                75.08(4)
_cell_formula_units_Z            1
_cell_length_a                   8.631(7)
_cell_length_b                   11.609(7)
_cell_length_c                   11.754(7)
_cell_measurement_reflns_used    2534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      3.4252
_cell_volume                     975.2(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_sigmaI/netI    0.1706
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7555
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    2.956
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1759
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.118
_refine_diff_density_min         -2.917
_refine_diff_density_rms         0.231
_refine_ls_extinction_coef       0.0050(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0506P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                2652
_reflns_number_total             4159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00375A.TXT
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        975.3(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.66021(7) 0.88367(6) 0.41873(6) 0.0288(2) Uani 1 1 d . . .
As1 As 0.25671(9) 1.00583(8) 0.38063(8) 0.0277(3) Uani 1 1 d . . .
S1 S 0.5668(2) 1.1943(2) 0.2190(2) 0.0322(5) Uani 1 1 d . . .
N1 N 0.8823(8) 0.8067(7) 0.2924(7) 0.0317(16) Uani 1 1 d . . .
N2 N 0.6729(8) 0.6521(7) 0.5055(7) 0.0325(17) Uani 1 1 d . . .
C1 C 0.2568(10) 1.1665(8) 0.2156(9) 0.0316(19) Uani 1 1 d . . .
C2 C 0.3881(10) 1.2415(8) 0.1475(8) 0.032(2) Uani 1 1 d . . .
C3 C 0.3795(12) 1.3542(9) 0.0303(9) 0.044(2) Uani 1 1 d . . .
H3A H 0.4668 1.4028 -0.0145 0.052 Uiso 1 1 calc R . .
C4 C 0.2381(13) 1.3944(10) -0.0202(11) 0.053(3) Uani 1 1 d . . .
H4A H 0.2338 1.4695 -0.1014 0.064 Uiso 1 1 calc R . .
C5 C 0.1041(14) 1.3290(11) 0.0437(12) 0.057(3) Uani 1 1 d . . .
H5A H 0.0087 1.3607 0.0095 0.069 Uiso 1 1 calc R . .
C6 C 0.1162(12) 1.2116(10) 0.1634(10) 0.048(3) Uani 1 1 d . . .
H6A H 0.0282 1.1638 0.2079 0.057 Uiso 1 1 calc R . .
C7 C 0.9887(11) 0.8817(10) 0.1899(9) 0.042(2) Uani 1 1 d . . .
H7A H 0.9778 0.9713 0.1689 0.051 Uiso 1 1 calc R . .
C8 C 1.1139(11) 0.8321(10) 0.1139(9) 0.045(2) Uani 1 1 d . . .
H8A H 1.1851 0.8872 0.0437 0.054 Uiso 1 1 calc R . .
C9 C 1.1304(11) 0.7003(10) 0.1446(9) 0.044(2) Uani 1 1 d . . .
H9A H 1.2127 0.6655 0.0940 0.052 Uiso 1 1 calc R . .
C10 C 1.0225(10) 0.6160(9) 0.2534(8) 0.035(2) Uani 1 1 d . . .
C11 C 1.0337(11) 0.4799(10) 0.2884(10) 0.046(2) Uani 1 1 d . . .
H11A H 1.1150 0.4420 0.2400 0.055 Uiso 1 1 calc R . .
C12 C 0.9263(13) 0.4033(10) 0.3923(10) 0.050(3) Uani 1 1 d . . .
H12A H 0.9330 0.3143 0.4127 0.060 Uiso 1 1 calc R . .
C13 C 0.8047(11) 0.4582(9) 0.4695(9) 0.038(2) Uani 1 1 d . . .
C14 C 0.6904(12) 0.3829(9) 0.5797(10) 0.048(3) Uani 1 1 d . . .
H14A H 0.6956 0.2929 0.6045 0.057 Uiso 1 1 calc R . .
C15 C 0.5754(12) 0.4398(9) 0.6482(9) 0.046(3) Uani 1 1 d . . .
H15A H 0.5005 0.3904 0.7200 0.055 Uiso 1 1 calc R . .
C16 C 0.5700(11) 0.5776(9) 0.6090(9) 0.038(2) Uani 1 1 d . . .
H16A H 0.4915 0.6169 0.6576 0.046 Uiso 1 1 calc R . .
C17 C 0.7884(10) 0.5949(8) 0.4358(9) 0.0311(19) Uani 1 1 d . . .
C18 C 0.8992(10) 0.6757(8) 0.3243(8) 0.0301(19) Uani 1 1 d . . .
O1 O 0.1098(6) 0.9288(6) 0.3826(6) 0.0397(15) Uani 1 1 d . . .
H1A H 0.0220 0.9488 0.4240 0.060 Uiso 1 1 calc R . .
O2 O 0.4226(6) 0.8970(5) 0.3772(6) 0.0313(13) Uani 1 1 d . . .
O3 O 0.1941(6) 1.0383(5) 0.5112(5) 0.0297(13) Uani 1 1 d . . .
O4 O 0.6414(8) 1.3131(6) 0.1625(6) 0.0474(18) Uani 1 1 d . . .
O5 O 0.6709(7) 1.0882(6) 0.1899(6) 0.0378(15) Uani 1 1 d . . .
O6 O 0.5006(7) 1.1439(6) 0.3615(5) 0.0377(15) Uani 1 1 d . . .
O1W O 0.5396(19) 0.8716(15) 0.1258(14) 0.201(7) Uani 1 1 d . . .
H1WA H 0.5098 0.8754 0.1996 0.301 Uiso 1 1 d R . .
H1WB H 0.5916 0.9362 0.0692 0.301 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O3 146.5(2) . 2_676 ?
O2 Cd1 N1 114.1(2) . . ?
O3 Cd1 N1 96.2(2) 2_676 . ?
O2 Cd1 N2 85.7(2) . . ?
O3 Cd1 N2 118.9(2) 2_676 . ?
N1 Cd1 N2 71.2(2) . . ?
O2 Cd1 O6 83.7(2) . 2_676 ?
O3 Cd1 O6 76.52(19) 2_676 2_676 ?
N1 Cd1 O6 149.0(2) . 2_676 ?
N2 Cd1 O6 85.8(2) . 2_676 ?
O2 Cd1 O5 79.31(19) . . ?
O3 Cd1 O5 93.4(2) 2_676 . ?
N1 Cd1 O5 79.2(2) . . ?
N2 Cd1 O5 137.6(2) . . ?
O6 Cd1 O5 130.8(2) 2_676 . ?
O2 As1 O3 118.4(3) . . ?
O2 As1 O1 101.7(3) . . ?
O3 As1 O1 107.2(3) . . ?
O2 As1 C1 112.7(3) . . ?
O3 As1 C1 111.8(3) . . ?
O1 As1 C1 103.1(3) . . ?
O4 S1 O5 113.8(4) . . ?
O4 S1 O6 113.8(4) . . ?
O5 S1 O6 110.4(4) . . ?
O4 S1 C2 106.6(4) . . ?
O5 S1 C2 108.0(4) . . ?
O6 S1 C2 103.5(4) . . ?
C7 N1 C18 118.5(7) . . ?
C7 N1 Cd1 125.6(6) . . ?
C18 N1 Cd1 115.9(5) . . ?
C16 N2 C17 119.0(7) . . ?
C16 N2 Cd1 125.5(6) . . ?
C17 N2 Cd1 115.4(5) . . ?
C6 C1 C2 118.5(8) . . ?
C6 C1 As1 116.9(7) . . ?
C2 C1 As1 124.5(6) . . ?
C3 C2 C1 121.1(8) . . ?
C3 C2 S1 118.7(7) . . ?
C1 C2 S1 120.0(7) . . ?
C2 C3 C4 118.6(9) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C5 C4 C3 123.1(10) . . ?
C5 C4 H4A 118.4 . . ?
C3 C4 H4A 118.4 . . ?
C4 C5 C6 117.5(10) . . ?
C4 C5 H5A 121.3 . . ?
C6 C5 H5A 121.3 . . ?
C1 C6 C5 121.1(9) . . ?
C1 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
N1 C7 C8 123.3(9) . . ?
N1 C7 H7A 118.4 . . ?
C8 C7 H7A 118.4 . . ?
C9 C8 C7 118.5(8) . . ?
C9 C8 H8A 120.7 . . ?
C7 C8 H8A 120.7 . . ?
C8 C9 C10 120.5(8) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C18 C10 C11 120.6(8) . . ?
C18 C10 C9 116.7(8) . . ?
C11 C10 C9 122.6(8) . . ?
C12 C11 C10 120.6(8) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C13 120.5(9) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C17 C13 C12 120.3(8) . . ?
C17 C13 C14 116.7(8) . . ?
C12 C13 C14 123.0(9) . . ?
C15 C14 C13 120.8(8) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 118.7(8) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
N2 C16 C15 122.3(8) . . ?
N2 C16 H16A 118.8 . . ?
C15 C16 H16A 118.8 . . ?
N2 C17 C13 122.4(7) . . ?
N2 C17 C18 118.7(7) . . ?
C13 C17 C18 118.9(7) . . ?
N1 C18 C10 122.5(7) . . ?
N1 C18 C17 118.5(7) . . ?
C10 C18 C17 119.0(8) . . ?
As1 O1 H1A 109.5 . . ?
As1 O2 Cd1 128.7(3) . . ?
As1 O3 Cd1 125.9(3) . 2_676 ?
S1 O5 Cd1 103.7(3) . . ?
S1 O6 Cd1 164.6(4) . 2_676 ?
H1WA O1W H1WB 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.192(6) . ?
Cd1 O3 2.233(5) 2_676 ?
Cd1 N1 2.335(7) . ?
Cd1 N2 2.349(7) . ?
Cd1 O6 2.462(6) 2_676 ?
Cd1 O5 2.574(6) . ?
As1 O2 1.653(6) . ?
As1 O3 1.665(6) . ?
As1 O1 1.719(5) . ?
As1 C1 1.927(9) . ?
S1 O4 1.441(6) . ?
S1 O5 1.451(6) . ?
S1 O6 1.463(6) . ?
S1 C2 1.802(9) . ?
N1 C7 1.343(10) . ?
N1 C18 1.355(10) . ?
N2 C16 1.329(10) . ?
N2 C17 1.351(10) . ?
C1 C6 1.383(12) . ?
C1 C2 1.410(11) . ?
C2 C3 1.366(12) . ?
C3 C4 1.383(13) . ?
C3 H3A 0.9300 . ?
C4 C5 1.370(14) . ?
C4 H4A 0.9300 . ?
C5 C6 1.410(14) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.387(13) . ?
C7 H7A 0.9300 . ?
C8 C9 1.368(14) . ?
C8 H8A 0.9300 . ?
C9 C10 1.423(12) . ?
C9 H9A 0.9300 . ?
C10 C18 1.406(11) . ?
C10 C11 1.410(13) . ?
C11 C12 1.362(13) . ?
C11 H11A 0.9300 . ?
C12 C13 1.415(13) . ?
C12 H12A 0.9300 . ?
C13 C17 1.414(11) . ?
C13 C14 1.421(12) . ?
C14 C15 1.339(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.424(12) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.434(10) . ?
O1 H1A 0.8200 . ?
O3 Cd1 2.233(5) 2_676 ?
O6 Cd1 2.462(6) 2_676 ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8499 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O3 0.82 1.80 2.579(8) 158.6 2_576
O1W H1WA O2 0.85 2.12 2.969(15) 175.8 .
