#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/68/1516865.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_1516865
loop_
_publ_author_name
'Xiu-Li Wang'
'Yun Qu'
'Guo-Cheng Liu'
'Jian Luan'
'Hong-Yan Lin'
_publ_section_title
;
 Effect of organic polycarboxylates on the architectures of cadmium(II)
 coordination polymers based on dipyrazino[2,3-f:2'3'-h]quino-xaline:
 Syntheses, crystal structures, and photoluminescence properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              105
_journal_page_last               111
_journal_volume                  399
_journal_year                    2013
_chemical_formula_sum            'C36 H21 Cd2 N8 O9 S'
_chemical_formula_weight         966.50
_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
_cell_angle_alpha                105.1990(10)
_cell_angle_beta                 107.5430(10)
_cell_angle_gamma                91.1510(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1091(7)
_cell_length_b                   11.3814(7)
_cell_length_c                   16.0648(11)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.13
_cell_volume                     1690.8(2)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8996
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         5920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0264
_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)+(0.0352P)²+0.9065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                5115
_reflns_number_total             8457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-399-105-111-3.cif
_cod_data_source_block           3
_cod_database_code               1516865
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
Cd1 Cd 0.03681(2) -0.366069(18) 0.078971(14) 0.02775(7) Uani 1 1 d .
N1 N 0.0002(3) -0.2254(2) 0.20202(18) 0.0387(6) Uani 1 1 d .
O1 O 0.2444(2) -0.1510(2) -0.14212(18) 0.0494(6) Uani 1 1 d .
C1 C 0.1110(4) -0.1110(3) 0.3582(2) 0.0413(8) Uani 1 1 d .
S1 S 0.64960(9) 0.14329(8) -0.16514(6) 0.0442(2) Uani 1 1 d .
O1W O 0.4047(4) -0.4485(5) 0.0458(4) 0.1045(16) Uani 1 1 d .
H1WA H 0.462(9) -0.411(9) 0.046(6) 0.125 Uiso 1 1 d .
H1WB H 0.445(8) -0.370(7) 0.081(5) 0.125 Uiso 1 1 d .
Cd2 Cd 0.11446(2) -0.31621(2) -0.115414(16) 0.03171(8) Uani 1 1 d .
N2 N 0.1889(3) -0.3930(2) 0.21249(17) 0.0311(6) Uani 1 1 d .
C2 C 0.6325(3) 0.0168(3) -0.1232(2) 0.0273(6) Uani 1 1 d .
O2 O 0.3501(2) -0.2869(2) -0.07936(19) 0.0522(7) Uani 1 1 d .
O3 O 0.1030(2) -0.45602(17) -0.04196(13) 0.0272(4) Uani 1 1 d .
C3 C 0.7410(3) -0.1468(3) -0.0696(2) 0.0281(6) Uani 1 1 d .
N3 N -0.0529(3) -0.3240(2) -0.26025(19) 0.0393(7) Uani 1 1 d .
C4 C 0.2332(4) -0.6684(4) -0.2985(3) 0.0580(11) Uani 1 1 d .
H4A H 0.3038 -0.7192 -0.2888 0.070 Uiso 1 1 calc R
O4 O -0.1452(2) -0.2993(2) -0.00970(16) 0.0426(6) Uani 1 1 d .
N4 N 0.1321(3) -0.4905(3) -0.23907(19) 0.0410(7) Uani 1 1 d .
N5 N 0.2393(4) 0.0035(3) 0.5126(2) 0.0641(10) Uani 1 1 d .
C5 C 0.3458(5) 0.0129(5) 0.5856(3) 0.0809(15) Uani 1 1 d .
H5A H 0.3594 0.0808 0.6356 0.097 Uiso 1 1 calc R
O5 O -0.0282(2) -0.1859(2) -0.06425(16) 0.0407(5) Uani 1 1 d .
O6 O 0.5203(3) 0.1980(3) -0.1770(3) 0.0830(11) Uani 1 1 d .
N6 N 0.4289(3) -0.1730(3) 0.5238(2) 0.0721(11) Uani 1 1 d .
C6 C 0.4388(5) -0.0742(5) 0.5913(3) 0.0889(17) Uani 1 1 d .
H6A H 0.5119 -0.0626 0.6453 0.107 Uiso 1 1 calc R
N7 N -0.2821(4) -0.5570(3) -0.5708(2) 0.0646(10) Uani 1 1 d .
O7 O 0.7687(2) 0.2245(2) -0.09607(16) 0.0440(6) Uani 1 1 d .
C7 C -0.1890(5) -0.7384(4) -0.6285(3) 0.0680(12) Uani 1 1 d .
H7A H -0.1952 -0.8040 -0.6788 0.082 Uiso 1 1 calc R
O8 O 0.6778(4) 0.0903(3) -0.24964(18) 0.0783(10) Uani 1 1 d .
N8 N -0.0884(4) -0.7293(3) -0.5512(2) 0.0588(9) Uani 1 1 d .
C8 C -0.2853(5) -0.6541(4) -0.6371(3) 0.0723(13) Uani 1 1 d .
H8A H -0.3556 -0.6669 -0.6925 0.087 Uiso 1 1 calc R
C9 C 0.4924(3) -0.1389(3) -0.1022(2) 0.0284(6) Uani 1 1 d .
C10 C 0.4002(4) -0.3784(4) 0.3716(3) 0.0629(12) Uani 1 1 d .
H10A H 0.4707 -0.3750 0.4253 0.075 Uiso 1 1 calc R
C11 C 0.0277(4) -0.6131(3) -0.3952(2) 0.0432(8) Uani 1 1 d .
C12 C -0.2319(5) -0.2394(4) -0.3544(3) 0.0724(13) Uani 1 1 d .
H12A H -0.2848 -0.1744 -0.3605 0.087 Uiso 1 1 calc R
C13 C -0.0658(3) -0.4218(3) -0.3323(2) 0.0381(8) Uani 1 1 d .
C14 C 0.1007(3) -0.2096(3) 0.2828(2) 0.0336(7) Uani 1 1 d .
C15 C 0.6109(3) -0.1959(3) -0.0731(2) 0.0288(6) Uani 1 1 d .
H15A H 0.6037 -0.2671 -0.0558 0.035 Uiso 1 1 calc R
C16 C 0.2256(4) -0.0963(3) 0.4419(2) 0.0451(9) Uani 1 1 d .
C17 C 0.0337(3) -0.5126(3) -0.3210(2) 0.0370(8) Uani 1 1 d .
C18 C 0.2021(3) -0.3002(3) 0.2883(2) 0.0310(7) Uani 1 1 d .
C19 C 0.3079(3) -0.2884(3) 0.3694(2) 0.0406(8) Uani 1 1 d .
C20 C -0.0819(4) -0.6304(3) -0.4816(2) 0.0463(9) Uani 1 1 d .
C21 C -0.1666(4) -0.4354(3) -0.4167(3) 0.0481(9) Uani 1 1 d .
C22 C -0.1783(4) -0.5435(3) -0.4917(3) 0.0494(9) Uani 1 1 d .
C23 C -0.1337(3) -0.2150(3) -0.0457(2) 0.0305(7) Uani 1 1 d .
C24 C 0.5035(3) -0.0319(3) -0.1272(2) 0.0296(7) Uani 1 1 d .
H24A H 0.4245 0.0067 -0.1465 0.036 Uiso 1 1 calc R
C25 C 0.7511(3) -0.0402(3) -0.0937(2) 0.0302(7) Uani 1 1 d .
H25A H 0.8377 -0.0062 -0.0902 0.036 Uiso 1 1 calc R
C26 C 0.2806(4) -0.4748(3) 0.2160(2) 0.0398(8) Uani 1 1 d .
H26A H 0.2733 -0.5369 0.1635 0.048 Uiso 1 1 calc R
C27 C 0.3871(4) -0.4707(4) 0.2953(3) 0.0595(11) Uani 1 1 d .
H27A H 0.4487 -0.5303 0.2962 0.071 Uiso 1 1 calc R
C28 C 0.1325(4) -0.6927(4) -0.3814(3) 0.0536(10) Uani 1 1 d .
H28A H 0.1329 -0.7609 -0.4282 0.064 Uiso 1 1 calc R
C29 C 0.3524(3) -0.1950(3) -0.1079(2) 0.0341(7) Uani 1 1 d .
C30 C 0.3211(4) -0.1833(3) 0.4472(2) 0.0486(9) Uani 1 1 d .
C31 C 0.0116(4) -0.0273(4) 0.3491(3) 0.0608(11) Uani 1 1 d .
H31A H 0.0149 0.0395 0.3979 0.073 Uiso 1 1 calc R
C32 C -0.2496(4) -0.3391(4) -0.4264(3) 0.0674(12) Uani 1 1 d .
H32A H -0.3163 -0.3439 -0.4820 0.081 Uiso 1 1 calc R
C33 C -0.1339(4) -0.2353(3) -0.2714(3) 0.0534(10) Uani 1 1 d .
H33A H -0.1248 -0.1679 -0.2218 0.064 Uiso 1 1 calc R
C34 C -0.0903(5) -0.0456(4) 0.2674(3) 0.0785(15) Uani 1 1 d .
H34A H -0.1578 0.0085 0.2602 0.094 Uiso 1 1 calc R
C35 C 0.2298(4) -0.5672(4) -0.2286(3) 0.0510(9) Uani 1 1 d .
H35A H 0.2984 -0.5525 -0.1723 0.061 Uiso 1 1 calc R
C36 C -0.0929(4) -0.1444(4) 0.1955(3) 0.0582(11) Uani 1 1 d .
H36A H -0.1626 -0.1549 0.1402 0.070 Uiso 1 1 calc 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'
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
O4 Cd1 O3 90.85(8) . .
O4 Cd1 O3 86.85(8) . 2_545
O3 Cd1 O3 85.72(7) . 2_545
O4 Cd1 N1 86.84(9) . .
O3 Cd1 N1 164.23(8) . .
O3 Cd1 N1 109.70(9) 2_545 .
O4 Cd1 N2 157.83(9) . .
O3 Cd1 N2 111.31(8) . .
O3 Cd1 N2 95.34(8) 2_545 .
N1 Cd1 N2 71.62(9) . .
O4 Cd1 O7 102.89(8) . 2_655
O3 Cd1 O7 77.87(8) . 2_655
O3 Cd1 O7 160.93(8) 2_545 2_655
N1 Cd1 O7 87.43(9) . 2_655
N2 Cd1 O7 81.86(8) . 2_655
O4 Cd1 Cd1 88.41(6) . 2_545
O3 Cd1 Cd1 43.28(5) . 2_545
O3 Cd1 Cd1 42.44(5) 2_545 2_545
N1 Cd1 Cd1 152.01(7) . 2_545
N2 Cd1 Cd1 108.05(6) . 2_545
O7 Cd1 Cd1 120.50(6) 2_655 2_545
C36 N1 C14 118.2(3) . .
C36 N1 Cd1 124.9(2) . .
C14 N1 Cd1 115.4(2) . .
C29 O1 Cd2 86.73(18) . .
C14 C1 C31 118.1(3) . .
C14 C1 C16 119.5(3) . .
C31 C1 C16 122.4(3) . .
O6 S1 O8 113.6(2) . .
O6 S1 O7 113.14(17) . .
O8 S1 O7 112.41(16) . .
O6 S1 C2 107.38(15) . .
O8 S1 C2 104.10(16) . .
O7 S1 C2 105.30(14) . .
O3 Cd2 O5 99.56(8) . .
O3 Cd2 O2 98.32(8) . .
O5 Cd2 O2 127.99(9) . .
O3 Cd2 N3 122.42(8) . .
O5 Cd2 N3 81.83(9) . .
O2 Cd2 N3 125.93(9) . .
O3 Cd2 N4 85.36(8) . .
O5 Cd2 N4 145.65(9) . .
O2 Cd2 N4 84.09(10) . .
N3 Cd2 N4 67.34(9) . .
O3 Cd2 O1 151.32(7) . .
O5 Cd2 O1 91.98(8) . .
O2 Cd2 O1 54.75(8) . .
N3 Cd2 O1 85.03(9) . .
N4 Cd2 O1 99.76(9) . .
O3 Cd2 C29 125.15(9) . .
O5 Cd2 C29 111.53(9) . .
O2 Cd2 C29 27.37(9) . .
N3 Cd2 C29 106.31(9) . .
N4 Cd2 C29 92.07(9) . .
O1 Cd2 C29 27.38(8) . .
C26 N2 C18 118.9(3) . .
C26 N2 Cd1 124.9(2) . .
C18 N2 Cd1 114.57(19) . .
C24 C2 C25 120.3(3) . .
C24 C2 S1 121.4(2) . .
C25 C2 S1 118.0(2) . .
C29 O2 Cd2 95.97(19) . .
Cd2 O3 Cd1 107.65(8) . .
Cd2 O3 Cd1 133.29(9) . 2_545
Cd1 O3 Cd1 94.28(7) . 2_545
C25 C3 C15 119.5(3) . .
C25 C3 C23 120.7(3) . 1_655
C15 C3 C23 119.7(3) . 1_655
C33 N3 C13 118.8(3) . .
C33 N3 Cd2 122.0(2) . .
C13 N3 Cd2 119.3(2) . .
C28 C4 C35 119.7(3) . .
C23 O4 Cd1 123.77(19) . .
C35 N4 C17 118.1(3) . .
C35 N4 Cd2 123.9(2) . .
C17 N4 Cd2 118.0(2) . .
C5 N5 C16 116.1(4) . .
N5 C5 C6 122.6(4) . .
C23 O5 Cd2 126.0(2) . .
C6 N6 C30 115.2(4) . .
N6 C6 C5 123.1(4) . .
C8 N7 C22 115.9(4) . .
S1 O7 Cd1 141.99(15) . 2_655
N8 C7 C8 122.4(4) . .
C7 N8 C20 116.1(4) . .
N7 C8 C7 123.1(4) . .
C15 C9 C24 119.8(3) . .
C15 C9 C29 119.5(3) . .
C24 C9 C29 120.7(3) . .
C27 C10 C19 120.1(3) . .
C17 C11 C28 117.0(3) . .
C17 C11 C20 120.0(3) . .
C28 C11 C20 123.0(3) . .
C32 C12 C33 119.3(4) . .
N3 C13 C21 122.0(3) . .
N3 C13 C17 117.9(3) . .
C21 C13 C17 120.0(3) . .
N1 C14 C1 122.3(3) . .
N1 C14 C18 117.2(3) . .
C1 C14 C18 120.5(3) . .
C9 C15 C3 120.3(3) . .
N5 C16 C30 121.3(3) . .
N5 C16 C1 118.8(3) . .
C30 C16 C1 119.8(3) . .
N4 C17 C11 123.3(3) . .
N4 C17 C13 116.8(3) . .
C11 C17 C13 119.8(3) . .
N2 C18 C19 122.1(3) . .
N2 C18 C14 118.1(3) . .
C19 C18 C14 119.7(3) . .
C18 C19 C10 117.5(3) . .
C18 C19 C30 119.6(3) . .
C10 C19 C30 122.9(3) . .
N8 C20 C22 121.1(4) . .
N8 C20 C11 119.1(3) . .
C22 C20 C11 119.8(3) . .
C13 C21 C32 117.6(4) . .
C13 C21 C22 120.0(3) . .
C32 C21 C22 122.4(4) . .
N7 C22 C20 121.4(4) . .
N7 C22 C21 118.4(3) . .
C20 C22 C21 120.2(3) . .
O5 C23 O4 125.3(3) . .
O5 C23 C3 118.1(3) . 1_455
O4 C23 C3 116.6(3) . 1_455
C2 C24 C9 119.8(3) . .
C3 C25 C2 120.3(3) . .
N2 C26 C27 122.2(3) . .
C10 C27 C26 119.1(3) . .
C4 C28 C11 119.2(4) . .
O1 C29 O2 122.5(3) . .
O1 C29 C9 119.7(3) . .
O2 C29 C9 117.7(3) . .
O1 C29 Cd2 65.89(16) . .
O2 C29 Cd2 56.66(15) . .
C9 C29 Cd2 174.1(2) . .
N6 C30 C16 121.6(3) . .
N6 C30 C19 117.6(3) . .
C16 C30 C19 120.8(3) . .
C34 C31 C1 118.8(4) . .
C12 C32 C21 119.7(4) . .
N3 C33 C12 122.5(4) . .
C31 C34 C36 119.8(4) . .
N4 C35 C4 122.6(4) . .
N1 C36 C34 122.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.244(2) .
Cd1 O3 2.2445(19) .
Cd1 O3 2.2800(18) 2_545
Cd1 N1 2.327(3) .
Cd1 N2 2.331(2) .
Cd1 O7 2.419(2) 2_655
Cd1 Cd1 3.3167(4) 2_545
N1 C36 1.332(4) .
N1 C14 1.350(4) .
O1 C29 1.245(4) .
O1 Cd2 2.472(2) .
C1 C14 1.394(5) .
C1 C31 1.400(5) .
C1 C16 1.454(5) .
S1 O6 1.441(3) .
S1 O8 1.449(3) .
S1 O7 1.465(2) .
S1 C2 1.769(3) .
Cd2 O3 2.2356(18) .
Cd2 O5 2.262(2) .
Cd2 O2 2.271(2) .
Cd2 N3 2.407(3) .
Cd2 N4 2.465(3) .
Cd2 C29 2.704(3) .
N2 C26 1.326(4) .
N2 C18 1.356(4) .
C2 C24 1.383(4) .
C2 C25 1.390(4) .
O2 C29 1.250(4) .
O3 Cd1 2.2800(18) 2_545
C3 C25 1.377(4) .
C3 C15 1.399(4) .
C3 C23 1.502(4) 1_655
N3 C33 1.328(4) .
N3 C13 1.350(4) .
C4 C28 1.366(6) .
C4 C35 1.391(5) .
O4 C23 1.264(4) .
N4 C35 1.334(4) .
N4 C17 1.346(4) .
N5 C5 1.310(5) .
N5 C16 1.349(5) .
C5 C6 1.381(6) .
O5 C23 1.251(4) .
N6 C6 1.320(5) .
N6 C30 1.352(5) .
N7 C8 1.310(6) .
N7 C22 1.352(5) .
O7 Cd1 2.419(2) 2_655
C7 N8 1.324(5) .
C7 C8 1.383(6) .
N8 C20 1.347(5) .
C9 C15 1.388(4) .
C9 C24 1.390(4) .
C9 C29 1.507(4) .
C10 C27 1.357(5) .
C10 C19 1.400(5) .
C11 C17 1.404(5) .
C11 C28 1.413(5) .
C11 C20 1.455(5) .
C12 C32 1.355(6) .
C12 C33 1.390(6) .
C13 C21 1.396(5) .
C13 C17 1.464(4) .
C14 C18 1.469(4) .
C16 C30 1.397(5) .
C18 C19 1.387(4) .
C19 C30 1.455(5) .
C20 C22 1.407(5) .
C21 C32 1.406(5) .
C21 C22 1.453(5) .
C23 C3 1.502(4) 1_455
C26 C27 1.388(5) .
C31 C34 1.364(6) .
C34 C36 1.377(6) .
