#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:30:59 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244109 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/83/7238311.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_7238311
loop_
_publ_author_name
'Zhang, Ya-Nan'
'Wang, Yao-Yu'
'Hou, Lei'
'Liu, Ping'
'Liu, Jian-Qiang'
'Shi, Qi-Zhen'
_publ_section_title
;
 A series of metal--organic coordination polymers assembled with disulfide
 ligand involving in situ cleavage of S--S under co-ligand intervention
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3840
_journal_paper_doi               10.1039/c005228k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C24 H14 Cd2 N4 O4 S2'
_chemical_formula_sum            'C24 H14 Cd2 N4 O4 S2'
_chemical_formula_weight         711.31
_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_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                91.799(3)
_cell_angle_beta                 93.476(3)
_cell_angle_gamma                102.816(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8779(16)
_cell_length_b                   11.910(2)
_cell_length_c                   12.284(2)
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.77
_cell_measurement_theta_min      2.36
_cell_volume                     1262.8(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       ω
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6361
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_T_max  0.7275
_exptl_absorpt_correction_T_min  0.6013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.723
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4389
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0571
_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)+(0.0751P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                2432
_reflns_number_total             4389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c005228k.txt
_cod_data_source_block           xb2871m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238311
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
O1 O 1.3729(7) 0.0330(6) 0.5524(5) 0.0588(18) Uani 1 1 d .
C23 C 1.2490(10) 0.0065(9) 0.6078(8) 0.049(2) Uani 1 1 d .
C22 C 1.1427(9) 0.0904(8) 0.5979(7) 0.043(2) Uani 1 1 d .
C21 C 1.1791(11) 0.1944(9) 0.5493(8) 0.055(3) Uani 1 1 d .
H21 H 1.2769 0.2205 0.5242 0.067 Uiso 1 1 calc R
C24 C 0.9947(10) 0.0558(8) 0.6307(7) 0.047(2) Uani 1 1 d .
H24 H 0.9691 -0.0143 0.6640 0.056 Uiso 1 1 calc R
N4 N 0.8883(8) 0.1145(7) 0.6182(6) 0.0502(19) Uani 1 1 d U
C20 C 1.0674(13) 0.2608(9) 0.5379(8) 0.068(3) Uani 1 1 d .
H20 H 1.0911 0.3334 0.5090 0.082 Uiso 1 1 calc R
C19 C 0.9201(12) 0.2150(10) 0.5710(8) 0.063(3) Uani 1 1 d U
O3 O 0.4920(9) 0.1154(6) -0.2260(6) 0.068(2) Uani 1 1 d .
C13 C 0.5891(15) 0.1405(9) -0.1460(9) 0.063(3) Uani 1 1 d .
Cd1 Cd 0.37721(8) -0.06715(6) 0.36260(6) 0.0524(3) Uani 1 1 d .
Cd2 Cd 0.67806(8) 0.23007(6) 0.34460(6) 0.0561(3) Uani 1 1 d U
S1 S 0.3712(3) 0.1442(2) 0.3083(2) 0.0599(7) Uani 1 1 d .
S2 S 0.7572(4) 0.2787(3) 0.5529(2) 0.0884(11) Uani 1 1 d U
N3 N 0.5745(9) 0.1816(7) 0.1592(6) 0.052(2) Uani 1 1 d .
C18 C 0.4259(12) 0.1444(8) 0.1708(7) 0.051(2) Uani 1 1 d .
C17 C 0.3176(12) 0.1130(9) 0.0836(8) 0.062(3) Uani 1 1 d .
H17 H 0.2123 0.0922 0.0938 0.074 Uiso 1 1 calc R
C15 C 0.6242(11) 0.1835(8) 0.0603(8) 0.054(3) Uani 1 1 d .
H15 H 0.7297 0.2100 0.0531 0.065 Uiso 1 1 calc R
C16 C 0.3718(12) 0.1136(9) -0.0199(8) 0.063(3) Uani 1 1 d .
H16 H 0.3023 0.0906 -0.0804 0.075 Uiso 1 1 calc R
C14 C 0.5282(12) 0.1483(8) -0.0339(8) 0.054(3) Uani 1 1 d .
O2 O 1.2085(7) -0.0789(6) 0.6611(6) 0.0587(18) Uani 1 1 d .
O4 O 0.7298(10) 0.1541(8) -0.1515(6) 0.094(3) Uani 1 1 d .
N1 N 0.6361(11) 0.4167(8) 0.3147(7) 0.069(3) Uani 1 1 d .
N2 N 0.8976(10) 0.3374(8) 0.2603(7) 0.063(2) Uani 1 1 d .
C8 C 0.8875(13) 0.4401(10) 0.2280(8) 0.064(3) Uani 1 1 d .
C9 C 0.7488(16) 0.4845(10) 0.2567(10) 0.079(4) Uani 1 1 d .
C1 C 0.5187(15) 0.4581(11) 0.3366(10) 0.088(4) Uani 1 1 d .
H1 H 0.4445 0.4128 0.3766 0.105 Uiso 1 1 calc R
C7 C 1.0036(19) 0.5105(12) 0.1728(11) 0.098(3) Uani 1 1 d U
C6 C 0.9903(18) 0.6206(12) 0.1431(11) 0.098(3) Uani 1 1 d U
H6 H 1.0688 0.6664 0.1069 0.118 Uiso 1 1 calc R
C4 C 0.7325(18) 0.5978(11) 0.2261(11) 0.094(4) Uani 1 1 d D
C5 C 0.863(2) 0.6614(12) 0.1665(12) 0.116(6) Uani 1 1 d .
H5 H 0.8583 0.7342 0.1435 0.140 Uiso 1 1 calc R
C2 C 0.492(2) 0.5621(15) 0.3067(15) 0.122(7) Uani 1 1 d U
H2 H 0.3995 0.5829 0.3193 0.146 Uiso 1 1 calc R
C10 C 1.1258(17) 0.4684(16) 0.1529(13) 0.119(6) Uani 1 1 d .
H10 H 1.2055 0.5110 0.1153 0.143 Uiso 1 1 calc R
C12 C 1.0167(13) 0.2962(12) 0.2382(9) 0.079(3) Uani 1 1 d .
H12 H 1.0225 0.2221 0.2567 0.095 Uiso 1 1 calc R
C11 C 1.1337(17) 0.3651(15) 0.1869(12) 0.112(5) Uani 1 1 d .
H11 H 1.2224 0.3382 0.1755 0.134 Uiso 1 1 calc R
C3 C 0.599(2) 0.6286(14) 0.2614(15) 0.123(7) Uani 1 1 d DU
H3 H 0.5879 0.7034 0.2505 0.148 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'
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
C23 O1 Cd1 121.9(5) . 2_756
C23 O1 Cd1 119.9(5) . 1_655
Cd1 O1 Cd1 108.0(2) 2_756 1_655
O2 C23 O1 127.3(8) . .
O2 C23 C22 118.2(8) . .
O1 C23 C22 114.4(9) . .
C21 C22 C24 117.2(8) . .
C21 C22 C23 124.6(8) . .
C24 C22 C23 118.0(8) . .
C22 C21 C20 119.4(9) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
N4 C24 C22 124.4(9) . .
N4 C24 H24 117.8 . .
C22 C24 H24 117.8 . .
C24 N4 C19 119.7(8) . .
C24 N4 Cd1 132.1(7) . 2_656
C19 N4 Cd1 107.3(6) . 2_656
C19 C20 C21 118.1(9) . .
C19 C20 H20 120.9 . .
C21 C20 H20 120.9 . .
N4 C19 C20 121.1(9) . .
N4 C19 S2 113.4(7) . .
C20 C19 S2 125.5(9) . .
C13 O3 Cd1 105.3(6) . 2_655
O4 C13 O3 124.4(10) . .
O4 C13 C14 117.9(11) . .
O3 C13 C14 117.6(11) . .
O3 Cd1 N4 128.8(3) 2_655 2_656
O3 Cd1 O1 79.4(2) 2_655 2_756
N4 Cd1 O1 147.5(2) 2_656 2_756
O3 Cd1 O1 150.3(2) 2_655 1_455
N4 Cd1 O1 80.9(2) 2_656 1_455
O1 Cd1 O1 72.0(2) 2_756 1_455
O3 Cd1 S1 98.66(19) 2_655 .
N4 Cd1 S1 92.5(2) 2_656 .
O1 Cd1 S1 99.40(18) 2_756 .
O1 Cd1 S1 78.74(16) 1_455 .
O3 Cd1 S2 103.83(19) 2_655 2_656
N4 Cd1 S2 60.4(2) 2_656 2_656
O1 Cd1 S2 100.87(18) 2_756 2_656
O1 Cd1 S2 89.44(17) 1_455 2_656
S1 Cd1 S2 152.05(9) . 2_656
O2 Cd2 N1 159.4(3) 2_756 .
O2 Cd2 N2 87.4(3) 2_756 .
N1 Cd2 N2 72.1(3) . .
O2 Cd2 N3 89.6(3) 2_756 .
N1 Cd2 N3 86.2(3) . .
N2 Cd2 N3 83.8(3) . .
O2 Cd2 S2 93.58(19) 2_756 .
N1 Cd2 S2 92.9(2) . .
N2 Cd2 S2 102.2(2) . .
N3 Cd2 S2 173.29(19) . .
O2 Cd2 S1 106.71(19) 2_756 .
N1 Cd2 S1 89.0(2) . .
N2 Cd2 S1 141.9(2) . .
N3 Cd2 S1 61.75(19) . .
S2 Cd2 S1 111.62(10) . .
C18 S1 Cd1 102.1(3) . .
C18 S1 Cd2 80.6(3) . .
Cd1 S1 Cd2 95.84(9) . .
C19 S2 Cd2 101.1(3) . .
C19 S2 Cd1 78.6(4) . 2_656
Cd2 S2 Cd1 99.65(13) . 2_656
C18 N3 C15 118.9(9) . .
C18 N3 Cd2 102.4(6) . .
C15 N3 Cd2 138.7(7) . .
N3 C18 C17 123.0(9) . .
N3 C18 S1 115.2(7) . .
C17 C18 S1 121.8(8) . .
C18 C17 C16 117.5(10) . .
C18 C17 H17 121.3 . .
C16 C17 H17 121.3 . .
N3 C15 C14 123.8(9) . .
N3 C15 H15 118.1 . .
C14 C15 H15 118.1 . .
C14 C16 C17 120.5(10) . .
C14 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C16 C14 C15 116.3(9) . .
C16 C14 C13 120.6(10) . .
C15 C14 C13 123.0(10) . .
C23 O2 Cd2 123.0(6) . 2_756
C1 N1 C9 117.2(11) . .
C1 N1 Cd2 128.8(10) . .
C9 N1 Cd2 113.7(7) . .
C12 N2 C8 119.9(10) . .
C12 N2 Cd2 123.6(8) . .
C8 N2 Cd2 116.2(7) . .
N2 C8 C7 122.7(12) . .
N2 C8 C9 118.0(10) . .
C7 C8 C9 119.3(12) . .
N1 C9 C4 119.8(13) . .
N1 C9 C8 119.5(10) . .
C4 C9 C8 120.8(13) . .
N1 C1 C2 126.5(15) . .
N1 C1 H1 116.8 . .
C2 C1 H1 116.8 . .
C10 C7 C6 122.6(16) . .
C10 C7 C8 116.6(14) . .
C6 C7 C8 120.7(15) . .
C5 C6 C7 120.8(14) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C3 C4 C9 114.2(14) . .
C3 C4 C5 132.0(14) . .
C9 C4 C5 113.8(13) . .
C6 C5 C4 124.6(13) . .
C6 C5 H5 117.7 . .
C4 C5 H5 117.7 . .
C3 C2 C1 117.2(17) . .
C3 C2 H2 121.4 . .
C1 C2 H2 121.4 . .
C7 C10 C11 119.5(15) . .
C7 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
N2 C12 C11 118.2(13) . .
N2 C12 H12 120.9 . .
C11 C12 H12 120.9 . .
C10 C11 C12 122.9(14) . .
C10 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
C2 C3 C4 124.7(17) . .
C2 C3 H3 117.6 . .
C4 C3 H3 117.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C23 1.313(10) .
O1 Cd1 2.339(6) 2_756
O1 Cd1 2.592(6) 1_655
C23 O2 1.225(11) .
C23 C22 1.521(12) .
C22 C21 1.374(12) .
C22 C24 1.376(11) .
C21 C20 1.402(13) .
C21 H21 0.9300 .
C24 N4 1.299(10) .
C24 H24 0.9300 .
N4 C19 1.328(12) .
N4 Cd1 2.327(7) 2_656
C20 C19 1.391(13) .
C20 H20 0.9300 .
C19 S2 1.781(10) .
O3 C13 1.250(13) .
O3 Cd1 2.229(6) 2_655
C13 O4 1.230(13) .
C13 C14 1.516(13) .
Cd1 O3 2.229(6) 2_655
Cd1 N4 2.327(7) 2_656
Cd1 O1 2.339(6) 2_756
Cd1 O1 2.592(6) 1_455
Cd1 S1 2.635(3) .
Cd1 S2 2.798(4) 2_656
Cd2 O2 2.250(6) 2_756
Cd2 N1 2.370(9) .
Cd2 N2 2.393(9) .
Cd2 N3 2.407(7) .
Cd2 S2 2.623(3) .
Cd2 S1 2.693(3) .
S1 C18 1.786(9) .
S2 Cd1 2.798(4) 2_656
N3 C18 1.313(12) .
N3 C15 1.316(11) .
C18 C17 1.380(13) .
C17 C16 1.386(13) .
C17 H17 0.9300 .
C15 C14 1.391(13) .
C15 H15 0.9300 .
C16 C14 1.381(13) .
C16 H16 0.9300 .
O2 Cd2 2.250(6) 2_756
N1 C1 1.286(13) .
N1 C9 1.387(15) .
N2 C12 1.300(13) .
N2 C8 1.318(12) .
C8 C7 1.401(16) .
C8 C9 1.501(16) .
C9 C4 1.447(16) .
C1 C2 1.369(18) .
C1 H1 0.9300 .
C7 C10 1.324(19) .
C7 C6 1.400(18) .
C6 C5 1.365(19) .
C6 H6 0.9300 .
C4 C3 1.408(15) .
C4 C5 1.485(18) .
C5 H5 0.9300 .
C2 C3 1.26(2) .
C2 H2 0.9300 .
C10 C11 1.327(18) .
C10 H10 0.9300 .
C12 C11 1.372(17) .
C12 H12 0.9300 .
C11 H11 0.9300 .
C3 H3 0.9300 .
