#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:04:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180528 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/97/7219761.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_7219761
loop_
_publ_author_name
'Zheng, Zhi-Peng'
'Wei, Qin'
'Yin, Wen-Xia'
'Wan, Lin-Tao'
'Huang, Xia'
'Yu, Ying'
'Cai, Prof. Yue-Peng'
_publ_section_title
;
 Two Schiff base ligands for distiguishing ZnII/CdIIsensing --- effect of
 substituent on fluorecent sensing
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA00987A
_journal_year                    2015
_chemical_formula_sum            'C34 H42 Cd4 Cl6 N4 O6 S2'
_chemical_formula_weight         1329.14
_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
_audit_update_record
;
2014-08-18 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                96.662(7)
_cell_angle_beta                 93.244(6)
_cell_angle_gamma                106.658(6)
_cell_formula_units_Z            1
_cell_length_a                   8.495(4)
_cell_length_b                   8.812(5)
_cell_length_c                   16.014(8)
_cell_measurement_reflns_used    1270
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.69
_cell_measurement_theta_min      2.44
_cell_volume                     1135.6(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5569
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         24.80
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    2.337
_exptl_absorpt_correction_T_max  0.7999
_exptl_absorpt_correction_T_min  0.5407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.483
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0588P)²+77.6571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2655
_refine_ls_wR_factor_ref         0.2751
_reflns_number_gt                2819
_reflns_number_total             3799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra00987a2.cif
_cod_data_source_block           CCDC1015500
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219761
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
Cd2 Cd 0.48100(19) 1.04634(18) 0.38570(9) 0.0364(4) Uani 1 1 d .
Cd1 Cd 0.66784(18) 1.04064(17) 0.19043(9) 0.0356(4) Uani 1 1 d .
C10 C 0.037(2) 0.542(2) 0.1731(13) 0.033(4) Uani 1 1 d .
H10 H -0.0608 0.4619 0.1535 0.039 Uiso 1 1 calc R
C13 C 0.319(2) 0.781(2) 0.2286(11) 0.032(4) Uani 1 1 d .
C8 C 0.323(2) 0.672(2) 0.1582(13) 0.038(5) Uani 1 1 d .
C9 C 0.174(3) 0.548(3) 0.1305(17) 0.059(7) Uani 1 1 d .
H9 H 0.1700 0.4714 0.0845 0.071 Uiso 1 1 calc R
C3 C 1.187(3) 0.960(3) 0.0832(14) 0.050(6) Uani 1 1 d .
H3 H 1.2805 0.9516 0.0580 0.060 Uiso 1 1 calc R
C5 C 0.898(3) 0.873(3) 0.0925(13) 0.039(5) Uani 1 1 d .
C12 C 0.179(2) 0.766(2) 0.2685(12) 0.036(5) Uani 1 1 d .
C7 C 0.470(3) 0.676(3) 0.1118(13) 0.043(5) Uani 1 1 d .
H7 H 0.4621 0.5859 0.0735 0.052 Uiso 1 1 calc R
C4 C 1.037(2) 0.848(3) 0.0575(14) 0.039(5) Uani 1 1 d .
H4 H 1.0280 0.7586 0.0183 0.047 Uiso 1 1 calc R
C11 C 0.036(3) 0.639(3) 0.2375(16) 0.052(6) Uani 1 1 d .
H11 H -0.0600 0.6275 0.2646 0.063 Uiso 1 1 calc R
C1 C 1.062(3) 1.095(3) 0.1795(17) 0.062(7) Uani 1 1 d .
H1 H 1.0715 1.1784 0.2226 0.074 Uiso 1 1 calc R
C2 C 1.199(3) 1.083(3) 0.1453(15) 0.052(6) Uani 1 1 d .
H2 H 1.3006 1.1583 0.1635 0.062 Uiso 1 1 calc R
C15 C 0.002(4) 0.768(4) 0.4384(19) 0.084(10) Uani 1 1 d .
H15A H -0.0192 0.6614 0.4091 0.126 Uiso 1 1 calc R
H15B H -0.0966 0.7782 0.4620 0.126 Uiso 1 1 calc R
H15C H 0.0886 0.7873 0.4830 0.126 Uiso 1 1 calc R
C14 C 0.051(3) 0.882(3) 0.3799(14) 0.053(6) Uani 1 1 d .
H14A H -0.0408 0.8650 0.3373 0.064 Uiso 1 1 calc R
H14B H 0.0708 0.9888 0.4104 0.064 Uiso 1 1 calc R
C6 C 0.731(3) 0.756(3) 0.0640(16) 0.055(6) Uani 1 1 d .
H6A H 0.7003 0.7648 0.0060 0.066 Uiso 1 1 calc R
H6B H 0.7373 0.6481 0.0660 0.066 Uiso 1 1 calc R
N2 N 0.603(2) 0.784(2) 0.1177(10) 0.037(4) Uani 1 1 d .
N1 N 0.9119(19) 0.9938(18) 0.1558(11) 0.034(4) Uani 1 1 d .
O1 O 0.4605(17) 0.9048(16) 0.2584(8) 0.040(3) Uani 1 1 d .
O2 O 0.1927(19) 0.8776(19) 0.3384(10) 0.051(4) Uani 1 1 d .
Cl1 Cl 0.6223(7) 1.2309(7) 0.0984(4) 0.0498(14) Uani 1 1 d .
Cl3 Cl 0.5805(9) 0.8483(7) 0.4661(3) 0.0553(16) Uani 1 1 d .
Cl2 Cl 0.7697(7) 1.1955(7) 0.3382(4) 0.0515(14) Uani 1 1 d .
O3 O 0.380(2) 1.2328(19) 0.3388(11) 0.058(4) Uani 1 1 d .
S1 S 0.4487(8) 1.4056(7) 0.3790(4) 0.0519(15) Uani 1 1 d .
C17 C 0.538(4) 1.510(3) 0.2971(19) 0.077(9) Uani 1 1 d .
H17A H 0.6464 1.4998 0.2918 0.115 Uiso 1 1 calc R
H17B H 0.5456 1.6216 0.3104 0.115 Uiso 1 1 calc R
H17C H 0.4705 1.4670 0.2449 0.115 Uiso 1 1 calc R
C16 C 0.270(3) 1.475(3) 0.387(2) 0.080(10) Uani 1 1 d .
H16A H 0.1866 1.4172 0.3423 0.120 Uiso 1 1 calc R
H16B H 0.2999 1.5872 0.3821 0.120 Uiso 1 1 calc R
H16C H 0.2277 1.4580 0.4405 0.120 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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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
O3 Cd2 O1 94.8(6) . .
O3 Cd2 O2 80.9(6) . .
O1 Cd2 O2 67.6(5) . .
O3 Cd2 Cl3 169.5(5) . .
O1 Cd2 Cl3 95.0(4) . .
O2 Cd2 Cl3 99.2(4) . .
O3 Cd2 Cl3 86.2(5) . 2_676
O1 Cd2 Cl3 163.1(4) . 2_676
O2 Cd2 Cl3 96.0(4) . 2_676
Cl3 Cd2 Cl3 83.34(18) . 2_676
O3 Cd2 Cl2 88.8(5) . .
O1 Cd2 Cl2 81.2(4) . .
O2 Cd2 Cl2 145.9(4) . .
Cl3 Cd2 Cl2 96.6(2) . .
Cl3 Cd2 Cl2 115.8(2) 2_676 .
O1 Cd1 N1 132.0(6) . .
O1 Cd1 N2 77.5(5) . .
N1 Cd1 N2 72.3(5) . .
O1 Cd1 Cl1 120.0(4) . .
N1 Cd1 Cl1 105.6(4) . .
N2 Cd1 Cl1 111.4(4) . .
O1 Cd1 Cl2 82.6(3) . .
N1 Cd1 Cl2 98.1(4) . .
N2 Cd1 Cl2 140.9(4) . .
Cl1 Cd1 Cl2 107.7(2) . .
C11 C10 C9 123.5(18) . .
C12 C13 O1 119.7(16) . .
C12 C13 C8 120.8(18) . .
O1 C13 C8 119.6(18) . .
C9 C8 C13 117(2) . .
C9 C8 C7 118.1(19) . .
C13 C8 C7 124.9(18) . .
C10 C9 C8 118.9(19) . .
C2 C3 C4 120(2) . .
N1 C5 C4 121(2) . .
N1 C5 C6 119.5(18) . .
C4 C5 C6 119(2) . .
C13 C12 O2 115.2(16) . .
C13 C12 C11 119.2(19) . .
O2 C12 C11 125.6(19) . .
N2 C7 C8 128(2) . .
C3 C4 C5 118(2) . .
C10 C11 C12 121(2) . .
N1 C1 C2 124(2) . .
C3 C2 C1 119(2) . .
O2 C14 C15 116(2) . .
N2 C6 C5 111.8(18) . .
C7 N2 C6 117.1(18) . .
C7 N2 Cd1 128.2(15) . .
C6 N2 Cd1 114.2(13) . .
C1 N1 C5 117.8(19) . .
C1 N1 Cd1 124.7(15) . .
C5 N1 Cd1 115.9(13) . .
C13 O1 Cd1 130.9(11) . .
C13 O1 Cd2 120.9(11) . .
Cd1 O1 Cd2 106.5(5) . .
C12 O2 C14 119.9(16) . .
C12 O2 Cd2 114.3(12) . .
C14 O2 Cd2 125.7(13) . .
Cd2 Cl3 Cd2 96.66(18) . 2_676
Cd1 Cl2 Cd2 87.44(17) . .
S1 O3 Cd2 119.8(9) . .
O3 S1 C16 104.4(12) . .
O3 S1 C17 105.0(13) . .
C16 S1 C17 99.4(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd2 O3 2.239(17) .
Cd2 O1 2.233(13) .
Cd2 O2 2.494(16) .
Cd2 Cl3 2.581(6) .
Cd2 Cl3 2.583(6) 2_676
Cd2 Cl2 2.630(6) .
Cd1 O1 2.243(14) .
Cd1 N1 2.312(15) .
Cd1 N2 2.317(17) .
Cd1 Cl1 2.453(6) .
Cd1 Cl2 2.560(6) .
C10 C11 1.26(3) .
C10 C9 1.38(3) .
C13 C12 1.37(3) .
C13 O1 1.39(2) .
C13 C8 1.40(3) .
C8 C9 1.42(3) .
C8 C7 1.49(3) .
C3 C2 1.36(3) .
C3 C4 1.38(3) .
C5 N1 1.36(3) .
C5 C4 1.40(3) .
C5 C6 1.50(3) .
C12 O2 1.38(2) .
C12 C11 1.41(3) .
C7 N2 1.24(3) .
C1 N1 1.33(3) .
C1 C2 1.34(3) .
C15 C14 1.45(4) .
C14 O2 1.42(3) .
C6 N2 1.49(3) .
Cl3 Cd2 2.583(6) 2_676
O3 S1 1.514(16) .
S1 C16 1.80(3) .
S1 C17 1.77(3) .
