Molecular architecture and supramolecular association in the zinc-triad 1,1-dithiolates. Steric control as a design element in crystal engineering?
Tiekink, Edward R. T.; CrystEngComm 5 (2003) 101–; doi:10.1039/b301318a

data_7204900
_publ_section_title
;
 Molecular architecture and supramolecular association in the
 zinc-triad 1,1-dithiolates. Steric control as a design element in
 crystal engineering?
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              101
_journal_paper_doi               10.1039/b301318a
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C10 H20 Cd N2 S4'
_chemical_formula_weight         408.930
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_date             02-08-09
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             02-08-09
_cell_angle_alpha                90.000
_cell_angle_beta                 103.581(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   9.8208(3)
_cell_length_b                   10.7609(3)
_cell_length_c                   15.9952(4)
_cell_volume                     1643.12(8)
_refine_ls_R_factor_all          0.077
_cod_data_source_file            Figure7.txt
_cod_data_source_block           '_Template_texra'
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-08

 Removing symmetrically equivalent atoms after consulting the original
 publication. The following atoms were removed:

    Cd(0) Cd -0.1204(0) -0.0646(0) 0.5564(0) 1.000 4 e ? d Uani 0.03428(6)
    S(1) S -0.3048(1) 0.0483(1) 0.4446(1) 1.000 4 e ? d Uani 0.0464(3)
    S(2) S -0.0415(1) 0.1799(1) 0.5274(0) 1.000 4 e ? d Uani 0.0304(2)
    S(3) S -0.0029(1) -0.0806(1) 0.7162(0) 1.000 4 e ? d Uani 0.0351(2)
    S(4) S -0.2298(1) -0.2485(1) 0.6225(0) 1.000 4 e ? d Uani 0.0372(2)
    N(1) N -0.2402(3) 0.2736(2) 0.3989(2) 1.000 4 e ? d Uani 0.0310(7)
    N(2) N -0.0967(3) -0.2774(3) 0.7862(2) 1.000 4 e ? d Uani 0.0366(8)
    C(1) C -0.1996(3) 0.1769(3) 0.4499(2) 1.000 4 e ? d Uani 0.0292(8)
    C(2) C -0.1514(3) 0.3841(3) 0.3986(2) 1.000 4 e ? d Uani 0.0389(9)
    C(3) C -0.1862(4) 0.4865(4) 0.4548(2) 1.000 4 e ? d Uani 0.0568(13)
    C(4) C -0.3773(4) 0.2781(3) 0.3371(2) 1.000 4 e ? d Uani 0.0391(10)
    C(5) C -0.3666 0.2412 0.2479 1.000 4 e ? calc Uani 0.06000
    C(6) C -0.1083 -0.2093 0.7155 1.000 4 e ? calc Uani 0.03000
    C(7) C -0.1811 -0.3913 0.7861 1.000 4 e ? calc Uani 0.04900
    C(8) C -0.1162 -0.5003 0.7511 1.000 4 e ? calc Uani 0.05400
    C(9) C 0.0032 -0.2472 0.8677 1.000 4 e ? calc Uani 0.04300
    C(10) C -0.0618 -0.1640 0.9238 1.000 4 e ? calc Uani 0.05700
    H(2) H -0.0527(4) 0.3608(3) 0.4193(3) 1.000 4 e ? d Uiso 0.05400
    H(2) H -0.1645(3) 0.4149(3) 0.3396(2) 1.000 4 e ? d Uiso 0.05400
    H(3) H -0.2833(4) 0.5109(4) 0.4339(2) 1.000 4 e ? d Uiso 0.06800
    H(3) H -0.1715(4) 0.4569(3) 0.5135(2) 1.000 4 e ? d Uiso 0.06800
    H(3) H -0.1261(3) 0.5576(3) 0.4531(2) 1.000 4 e ? d Uiso 0.06800
    H(4) H -0.4424(4) 0.2219(4) 0.3563(2) 1.000 4 e ? d Uiso 0.05400
    H(4) H -0.4153 0.3625 0.3355 1.000 4 e ? calc Uiso 0.05400
    H(5) H -0.3309 0.1570 0.2491 1.000 4 e ? calc Uiso 0.06800
    H(5) H -0.4585 0.2454 0.2090 1.000 4 e ? calc Uiso 0.06800
    H(5) H -0.3034 0.2974 0.2284 1.000 4 e ? calc Uiso 0.06800
    H(7) H -0.2760 -0.3776 0.7509 1.000 4 e ? calc Uiso 0.05400
    H(7) H -0.1883 -0.4097 0.8449 1.000 4 e ? calc Uiso 0.05400
    H(8) H -0.1102 -0.4826 0.6926 1.000 4 e ? calc Uiso 0.06800
    H(8) H -0.0230 -0.5150 0.7866 1.000 4 e ? calc Uiso 0.06800
    H(8) H -0.1736 -0.5736 0.7515 1.000 4 e ? calc Uiso 0.06800
    H(9) H 0.0851 -0.2056 0.8553 1.000 4 e ? calc Uiso 0.05400
    H(9) H 0.0352 -0.3243 0.8988 1.000 4 e ? calc Uiso 0.05400
    H(10) H 0.0066 -0.1465 0.9770 1.000 4 e ? calc Uiso 0.06800
    H(10) H -0.0914 -0.0867 0.8938 1.000 4 e ? calc Uiso 0.06800
    H(10) H -0.1422 -0.2053 0.9367 1.000 4 e ? calc Uiso 0.06800

 Antanas Vaitkus,
 2018-06-08
;
_cod_original_cell_volume        1643.1(1)
_cod_database_code               7204900