#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:15:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180384 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/53/7205340.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_7205340
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            'C42 H36 As2 Cd2 N6 O14 S2'
_chemical_formula_weight         1287.53
_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                91.350(2)
_cell_angle_beta                 107.890(5)
_cell_angle_gamma                111.450(4)
_cell_formula_units_Z            1
_cell_length_a                   8.430(3)
_cell_length_b                   11.210(4)
_cell_length_c                   13.470(5)
_cell_measurement_reflns_used    3105
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.6911
_cell_volume                     1114.1(7)
_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 28.5714
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Saturn70 (4x4 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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8199
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    2.598
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8709
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     shelxtl
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0371P)²+0.0806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                4207
_reflns_number_total             4825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00375A.TXT
_cod_data_source_block           9
_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        1114.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205340
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 0.336947(19) 0.935935(13) 0.287905(10) 0.02456(6) Uani 1 1 d . . .
As1 As 0.45725(3) 1.182659(19) 0.487627(14) 0.02401(6) Uani 1 1 d . . .
S1 S 0.39700(7) 1.26548(5) 0.22984(4) 0.02657(11) Uani 1 1 d . . .
N1 N 0.5753(2) 0.97423(16) 0.22007(13) 0.0271(3) Uani 1 1 d . . .
N2 N 0.2281(2) 0.81297(15) 0.12266(12) 0.0232(3) Uani 1 1 d . . .
N3 N 0.0220(2) 0.80799(16) 0.24094(13) 0.0270(3) Uani 1 1 d . . .
C1 C 0.6426(3) 1.26743(18) 0.42690(15) 0.0245(4) Uani 1 1 d . . .
C2 C 0.6159(3) 1.30321(18) 0.32543(15) 0.0255(4) Uani 1 1 d . . .
C3 C 0.7654(3) 1.3672(2) 0.29577(17) 0.0333(5) Uani 1 1 d . . .
H3A H 0.7489 1.3948 0.2302 0.040 Uiso 1 1 calc R . .
C4 C 0.9395(3) 1.3905(2) 0.36289(19) 0.0388(5) Uani 1 1 d . . .
H4A H 1.0385 1.4320 0.3415 0.047 Uiso 1 1 calc R . .
C5 C 0.9652(3) 1.3523(2) 0.46075(19) 0.0381(5) Uani 1 1 d . . .
H5A H 1.0813 1.3657 0.5050 0.046 Uiso 1 1 calc R . .
C6 C 0.8180(3) 1.2937(2) 0.49344(17) 0.0317(4) Uani 1 1 d . . .
H6A H 0.8368 1.2716 0.5610 0.038 Uiso 1 1 calc R . .
C7 C 0.7474(3) 1.0546(2) 0.27111(18) 0.0349(5) Uani 1 1 d . . .
H7A H 0.7764 1.0969 0.3384 0.042 Uiso 1 1 calc R . .
C8 C 0.8841(3) 1.0779(2) 0.2291(2) 0.0423(6) Uani 1 1 d . . .
H8A H 1.0022 1.1341 0.2674 0.051 Uiso 1 1 calc R . .
C9 C 0.8414(3) 1.0160(2) 0.1292(2) 0.0391(5) Uani 1 1 d . . .
H9A H 0.9298 1.0315 0.0980 0.047 Uiso 1 1 calc R . .
C10 C 0.6656(3) 0.9308(2) 0.07621(18) 0.0333(5) Uani 1 1 d . . .
H10A H 0.6347 0.8868 0.0093 0.040 Uiso 1 1 calc R . .
C11 C 0.5348(3) 0.91123(18) 0.12373(15) 0.0245(4) Uani 1 1 d . . .
C12 C 0.3432(3) 0.81700(18) 0.07174(15) 0.0252(4) Uani 1 1 d . . .
C13 C 0.2868(3) 0.7370(2) -0.02279(17) 0.0374(5) Uani 1 1 d . . .
H13A H 0.3685 0.7388 -0.0566 0.045 Uiso 1 1 calc R . .
C14 C 0.1058(3) 0.6540(3) -0.06599(18) 0.0431(6) Uani 1 1 d . . .
H14A H 0.0647 0.6001 -0.1299 0.052 Uiso 1 1 calc R . .
C15 C -0.0133(3) 0.6513(2) -0.01420(17) 0.0353(5) Uani 1 1 d . . .
H15A H -0.1354 0.5974 -0.0432 0.042 Uiso 1 1 calc R . .
C16 C 0.0537(3) 0.73089(18) 0.08218(15) 0.0246(4) Uani 1 1 d . . .
C17 C -0.0608(3) 0.72781(18) 0.14882(15) 0.0251(4) Uani 1 1 d . . .
C18 C -0.2427(3) 0.6467(2) 0.11668(18) 0.0347(5) Uani 1 1 d . . .
H18A H -0.2984 0.5924 0.0520 0.042 Uiso 1 1 calc R . .
C19 C -0.3402(3) 0.6477(2) 0.18252(19) 0.0392(5) Uani 1 1 d . . .
H19A H -0.4620 0.5930 0.1628 0.047 Uiso 1 1 calc R . .
C20 C -0.2562(3) 0.7298(2) 0.27720(19) 0.0380(5) Uani 1 1 d . . .
H20A H -0.3194 0.7321 0.3225 0.046 Uiso 1 1 calc R . .
C21 C -0.0745(3) 0.8092(2) 0.30315(17) 0.0337(5) Uani 1 1 d . . .
H21A H -0.0171 0.8659 0.3667 0.040 Uiso 1 1 calc R . .
O1 O 0.3272(2) 1.03209(15) 0.42835(12) 0.0395(4) Uani 1 1 d . . .
O2 O 0.3259(2) 1.27307(17) 0.47596(13) 0.0432(4) Uani 1 1 d . . .
H2A H 0.3068 1.2962 0.4177 0.065 Uiso 1 1 calc R . .
O3 O 0.5560(2) 1.19879(13) 0.61691(10) 0.0307(3) Uani 1 1 d . . .
O4 O 0.3050(2) 1.32487(16) 0.27783(12) 0.0376(4) Uani 1 1 d . . .
O5 O 0.3084(2) 1.12454(15) 0.21215(14) 0.0446(4) Uani 1 1 d . . .
O6 O 0.4254(2) 1.31803(17) 0.13704(12) 0.0423(4) Uani 1 1 d . . .
O1W O 0.7448(3) 1.43442(17) 0.76031(15) 0.0529(5) Uani 1 1 d . . .
H1WB H 0.6884 1.3637 0.7173 0.079 Uiso 1 1 d R . .
H1WA H 0.6735 1.4726 0.7580 0.079 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
O1 Cd1 O3 91.56(6) . 2_676 ?
O1 Cd1 N2 157.75(6) . . ?
O3 Cd1 N2 97.80(6) 2_676 . ?
O1 Cd1 N1 131.00(6) . . ?
O3 Cd1 N1 85.94(6) 2_676 . ?
N2 Cd1 N1 70.09(6) . . ?
O1 Cd1 N3 89.05(6) . . ?
O3 Cd1 N3 98.48(6) 2_676 . ?
N2 Cd1 N3 69.68(6) . . ?
N1 Cd1 N3 139.75(6) . . ?
O1 Cd1 O5 83.83(7) . . ?
O3 Cd1 O5 163.76(6) 2_676 . ?
N2 Cd1 O5 92.12(6) . . ?
N1 Cd1 O5 85.41(6) . . ?
N3 Cd1 O5 97.00(6) . . ?
O1 As1 O3 115.03(8) . . ?
O1 As1 O2 109.58(9) . . ?
O3 As1 O2 103.21(7) . . ?
O1 As1 C1 112.51(8) . . ?
O3 As1 C1 108.30(8) . . ?
O2 As1 C1 107.58(8) . . ?
O6 S1 O5 113.11(11) . . ?
O6 S1 O4 113.14(10) . . ?
O5 S1 O4 111.35(11) . . ?
O6 S1 C2 106.81(10) . . ?
O5 S1 C2 105.41(9) . . ?
O4 S1 C2 106.36(10) . . ?
C7 N1 C11 118.07(18) . . ?
C7 N1 Cd1 124.29(14) . . ?
C11 N1 Cd1 117.64(13) . . ?
C12 N2 C16 120.24(17) . . ?
C12 N2 Cd1 119.50(13) . . ?
C16 N2 Cd1 120.05(12) . . ?
C17 N3 C21 118.70(18) . . ?
C17 N3 Cd1 117.85(13) . . ?
C21 N3 Cd1 123.41(14) . . ?
C6 C1 C2 118.99(18) . . ?
C6 C1 As1 114.17(15) . . ?
C2 C1 As1 126.84(15) . . ?
C3 C2 C1 119.21(19) . . ?
C3 C2 S1 117.57(16) . . ?
C1 C2 S1 123.19(15) . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 C1 121.0(2) . . ?
C5 C6 H6A 119.5 . . ?
C1 C6 H6A 119.5 . . ?
N1 C7 C8 123.4(2) . . ?
N1 C7 H7A 118.3 . . ?
C8 C7 H7A 118.3 . . ?
C9 C8 C7 118.4(2) . . ?
C9 C8 H8A 120.8 . . ?
C7 C8 H8A 120.8 . . ?
C8 C9 C10 119.1(2) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
C9 C10 C11 119.4(2) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
N1 C11 C10 121.58(19) . . ?
N1 C11 C12 116.44(17) . . ?
C10 C11 C12 121.97(18) . . ?
N2 C12 C13 121.36(19) . . ?
N2 C12 C11 116.12(17) . . ?
C13 C12 C11 122.52(18) . . ?
C12 C13 C14 118.5(2) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 118.4(2) . . ?
C14 C15 H15A 120.8 . . ?
C16 C15 H15A 120.8 . . ?
N2 C16 C15 121.35(18) . . ?
N2 C16 C17 115.96(17) . . ?
C15 C16 C17 122.66(18) . . ?
N3 C17 C18 121.76(18) . . ?
N3 C17 C16 116.40(17) . . ?
C18 C17 C16 121.84(18) . . ?
C19 C18 C17 118.9(2) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C21 118.0(2) . . ?
C19 C20 H20A 121.0 . . ?
C21 C20 H20A 121.0 . . ?
N3 C21 C20 123.0(2) . . ?
N3 C21 H21A 118.5 . . ?
C20 C21 H21A 118.5 . . ?
As1 O1 Cd1 126.27(8) . . ?
As1 O2 H2A 109.5 . . ?
As1 O3 Cd1 128.98(7) . 2_676 ?
S1 O5 Cd1 141.25(10) . . ?
H1WB O1W H1WA 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 O1 2.1937(15) . ?
Cd1 O3 2.2620(15) 2_676 ?
Cd1 N2 2.3177(17) . ?
Cd1 N1 2.3607(18) . ?
Cd1 N3 2.3764(18) . ?
Cd1 O5 2.4274(17) . ?
As1 O1 1.6534(16) . ?
As1 O3 1.6561(15) . ?
As1 O2 1.7321(16) . ?
As1 C1 1.936(2) . ?
S1 O6 1.4429(16) . ?
S1 O5 1.4563(17) . ?
S1 O4 1.4588(16) . ?
S1 C2 1.785(2) . ?
N1 C7 1.338(3) . ?
N1 C11 1.345(3) . ?
N2 C12 1.339(2) . ?
N2 C16 1.341(3) . ?
N3 C17 1.338(3) . ?
N3 C21 1.338(3) . ?
C1 C6 1.390(3) . ?
C1 C2 1.408(3) . ?
C2 C3 1.386(3) . ?
C3 C4 1.390(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.385(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.379(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.377(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.378(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.391(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.496(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.386(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.380(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.388(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.500(3) . ?
C17 C18 1.385(3) . ?
C18 C19 1.384(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.374(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.385(3) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
O2 H2A 0.8200 . ?
O3 Cd1 2.2620(15) 2_676 ?
O1W H1WB 0.8501 . ?
O1W H1WA 0.8500 . ?
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
O2 H2A O4 0.82 1.91 2.711(2) 163.6 .
O1W H1WB O3 0.85 1.98 2.835(2) 179.8 .
O1W H1WA O4 0.85 2.29 2.913(2) 130.7 2_686
