#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/40/2224018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224018
loop_
_publ_author_name
'Monroe, Thomas Blake'
'Ikonen, Anita'
'Maner, Jonathon A.'
'Jones, Daniel S.'
'Striplin, Durwin R.'
_publ_section_title
;
 Bis(benzenethiolato)(2,2'-biquinoline)zinc(II)
;
_journal_coeditor_code           SU2141
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1421
_journal_paper_doi               10.1107/S1600536809041336
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C6 H5 S)2 (C18 H12 N2)]'
_chemical_formula_moiety         'C30 H22 N2 S2 Zn1'
_chemical_formula_sum            'C30 H22 N2 S2 Zn'
_chemical_formula_weight         539.99
_chemical_name_systematic
;
Bis(benzenethiolato)(2,2'-biquinoline)zinc(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.811(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.141(2)
_cell_length_b                   11.5591(8)
_cell_length_c                   12.8318(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      42.05
_cell_measurement_theta_min      9.77
_cell_volume                     2536.8(4)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997) and Mercury
(Macrae et al.,  2006)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF (Beurskens et al.,  1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Non-profiled ω/2θ'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4580
_diffrn_reflns_theta_full        67.48
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         4.62
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 195
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.041
_exptl_absorpt_correction_T_max  0.7955
_exptl_absorpt_correction_T_min  0.5311
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(Alcock, 1970)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.213
_refine_ls_extinction_coef       0.00076(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0413P)²+0.5756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                1821
_reflns_number_total             2294
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su2141.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224018
_cod_database_fobs_code          2224018
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.0000 0.23564(3) 0.7500 0.03902(14) Uani d S 1 . .
S S1 0.10148(4) 0.31521(5) 0.84622(4) 0.05310(18) Uani d . 1 . .
C C2 0.02308(12) -0.00711(17) 0.70235(14) 0.0373(4) Uani d . 1 . .
N N1 0.03843(10) 0.09607(14) 0.66414(12) 0.0377(4) Uani d . 1 . .
C C11 0.13310(13) 0.43928(18) 0.78028(16) 0.0431(5) Uani d . 1 . .
C C8 0.09842(15) 0.2144(2) 0.53830(18) 0.0564(6) Uani d . 1 . .
H H8 0.0808 0.2807 0.5703 0.068 Uiso calc R 1 . .
C C7 0.14180(17) 0.2230(3) 0.4526(2) 0.0700(8) Uani d . 1 . .
H H7 0.1534 0.2957 0.4267 0.084 Uiso calc R 1 . .
C C10 0.10770(12) 0.0041(2) 0.52807(16) 0.0453(5) Uani d . 1 . .
C C9 0.08090(12) 0.10452(19) 0.57723(15) 0.0409(5) Uani d . 1 . .
C C3 0.04840(14) -0.10960(19) 0.65728(17) 0.0487(5) Uani d . 1 . .
H H3 0.0371 -0.1810 0.6861 0.058 Uiso calc R 1 . .
C C6 0.16875(17) 0.1242(3) 0.4038(2) 0.0702(8) Uani d . 1 . .
H H6 0.1985 0.1318 0.3462 0.084 Uiso calc R 1 . .
C C4 0.09000(14) -0.1033(2) 0.57026(17) 0.0514(5) Uani d . 1 . .
H H4 0.1066 -0.1708 0.5390 0.062 Uiso calc R 1 . .
C C13 0.23087(15) 0.5875(2) 0.7683(2) 0.0638(7) Uani d . 1 . .
H H13 0.2775 0.6210 0.7942 0.077 Uiso calc R 1 . .
C C15 0.12222(16) 0.5836(2) 0.6443(2) 0.0609(7) Uani d . 1 . .
H H15 0.0951 0.6146 0.5856 0.073 Uiso calc R 1 . .
C C14 0.19151(16) 0.6336(2) 0.6820(2) 0.0640(7) Uani d . 1 . .
H H14 0.2112 0.6980 0.6492 0.077 Uiso calc R 1 . .
C C16 0.09275(15) 0.4876(2) 0.69300(18) 0.0526(6) Uani d . 1 . .
H H16 0.0457 0.4551 0.6673 0.063 Uiso calc R 1 . .
C C5 0.15209(15) 0.0177(3) 0.43955(18) 0.0589(6) Uani d . 1 . .
H H5 0.1699 -0.0474 0.4057 0.071 Uiso calc R 1 . .
C C12 0.20215(14) 0.4915(2) 0.8175(2) 0.0551(6) Uani d . 1 . .
H H12 0.2296 0.4616 0.8764 0.066 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 -2 2
-2 2 2
-2 -2 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Zn1 N1 2_556 . 78.61(9) ?
N1 Zn1 S1 2_556 . 106.55(5) ?
N1 Zn1 S1 . . 110.17(5) ?
N1 Zn1 S1 2_556 2_556 110.17(5) ?
N1 Zn1 S1 . 2_556 106.55(5) ?
S1 Zn1 S1 . 2_556 131.98(3) ?
C11 S1 Zn1 . . 108.53(7) ?
N1 C2 C3 . . 122.36(18) ?
N1 C2 C2 . 2_556 115.52(11) ?
C3 C2 C2 . 2_556 122.11(12) ?
C2 N1 C9 . . 119.58(17) ?
C2 N1 Zn1 . . 115.11(12) ?
C9 N1 Zn1 . . 125.20(14) ?
C12 C11 C16 . . 118.0(2) ?
C12 C11 S1 . . 118.08(17) ?
C16 C11 S1 . . 123.91(17) ?
C7 C8 C9 . . 119.4(2) ?
C7 C8 H8 . . 120.3 ?
C9 C8 H8 . . 120.3 ?
C8 C7 C6 . . 120.9(3) ?
C8 C7 H7 . . 119.5 ?
C6 C7 H7 . . 119.5 ?
C4 C10 C9 . . 118.17(19) ?
C4 C10 C5 . . 123.5(2) ?
C9 C10 C5 . . 118.4(2) ?
N1 C9 C8 . . 119.33(19) ?
N1 C9 C10 . . 120.6(2) ?
C8 C9 C10 . . 120.04(19) ?
C4 C3 C2 . . 119.0(2) ?
C4 C3 H3 . . 120.5 ?
C2 C3 H3 . . 120.5 ?
C5 C6 C7 . . 120.7(2) ?
C5 C6 H6 . . 119.7 ?
C7 C6 H6 . . 119.7 ?
C3 C4 C10 . . 120.2(2) ?
C3 C4 H4 . . 119.9 ?
C10 C4 H4 . . 119.9 ?
C14 C13 C12 . . 120.8(2) ?
C14 C13 H13 . . 119.6 ?
C12 C13 H13 . . 119.6 ?
C14 C15 C16 . . 120.5(2) ?
C14 C15 H15 . . 119.7 ?
C16 C15 H15 . . 119.7 ?
C13 C14 C15 . . 119.2(2) ?
C13 C14 H14 . . 120.4 ?
C15 C14 H14 . . 120.4 ?
C15 C16 C11 . . 120.5(2) ?
C15 C16 H16 . . 119.8 ?
C11 C16 H16 . . 119.8 ?
C6 C5 C10 . . 120.6(2) ?
C6 C5 H5 . . 119.7 ?
C10 C5 H5 . . 119.7 ?
C13 C12 C11 . . 120.9(2) ?
C13 C12 H12 . . 119.5 ?
C11 C12 H12 . . 119.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N1 2_556 2.0849(16) ?
Zn1 N1 . 2.0849(16) ?
Zn1 S1 . 2.2607(6) ?
Zn1 S1 2_556 2.2607(6) ?
S1 C11 . 1.768(2) ?
C2 N1 . 1.323(3) ?
C2 C3 . 1.400(3) ?
C2 C2 2_556 1.500(4) ?
N1 C9 . 1.375(2) ?
C11 C12 . 1.385(3) ?
C11 C16 . 1.393(3) ?
C8 C7 . 1.371(3) ?
C8 C9 . 1.405(3) ?
C8 H8 . 0.9300 ?
C7 C6 . 1.396(4) ?
C7 H7 . 0.9300 ?
C10 C4 . 1.396(3) ?
C10 C9 . 1.412(3) ?
C10 C5 . 1.417(3) ?
C3 C4 . 1.366(3) ?
C3 H3 . 0.9300 ?
C6 C5 . 1.351(4) ?
C6 H6 . 0.9300 ?
C4 H4 . 0.9300 ?
C13 C14 . 1.366(4) ?
C13 C12 . 1.383(4) ?
C13 H13 . 0.9300 ?
C15 C14 . 1.380(4) ?
C15 C16 . 1.386(3) ?
C15 H15 . 0.9300 ?
C14 H14 . 0.9300 ?
C16 H16 . 0.9300 ?
C5 H5 . 0.9300 ?
C12 H12 . 0.9300 ?
