#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:11:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180415 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/84/7208487.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_7208487
loop_
_publ_author_name
'Briceño, Alexander'
'Hill, Yennifer'
_publ_section_title
;
 Exploring the use of anionic homoleptic complexes as templates in the
 design of photoreactive multi-component supramolecular assemblies
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              6121
_journal_paper_doi               10.1039/c2ce25481f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C12 H12 N2, C4 N4 S4 Zn, 2(H2 O)'
_chemical_formula_sum            'C16 H16 N6 O2 S4 Zn'
_chemical_formula_weight         517.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '20 August 2008'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.242(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.140(5)
_cell_length_b                   14.784(4)
_cell_length_c                   11.087(4)
_cell_measurement_reflns_used    1012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.00
_cell_volume                     2256.1(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics
;
SHELXLTL-NT V5.1 (Bruker AXS, 1998) and DIAMOND
(Brandenburg, 1998)
;
_computing_structure_refinement  'SHELXLTL-NT V5.1 (Bruker AXS, 1998)'
_computing_structure_solution    'SHELXLTL-NT V5.1 (Bruker AXS, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device       'Mercury (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku AFC7S Mercury'
_diffrn_measurement_method       'ω '
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12836
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.80
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2292
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0420
_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)+(0.0543P)²+2.9407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                1814
_reflns_number_total             2292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25481f.txt
_cod_data_source_block           shelxle_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi Scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2256.2(12)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7208487
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_group
Zn1 Zn 0.37163(4) 0.5000 0.07551(5) 0.0567(2) Uani 1 2 d S .
S1 S 0.63675(10) 0.5000 0.41937(14) 0.0775(4) Uani 1 2 d S .
S2 S 0.11393(10) 0.5000 0.28404(11) 0.0656(3) Uani 1 2 d S .
S3 S 0.35755(7) 0.24741(7) -0.18595(8) 0.0714(3) Uani 1 1 d . .
N1 N 0.3567(2) 0.3919(2) -0.0272(3) 0.0782(9) Uani 1 1 d . .
N2 N 0.2691(3) 0.5000 0.1703(4) 0.0643(10) Uani 1 2 d S .
N3 N 0.4915(3) 0.5000 0.2047(5) 0.0734(11) Uani 1 2 d S .
C1 C 0.5522(3) 0.5000 0.2934(5) 0.0581(11) Uani 1 2 d S .
C2 C 0.2053(3) 0.5000 0.2199(4) 0.0493(10) Uani 1 2 d S .
C3 C 0.3576(2) 0.3325(2) -0.0939(3) 0.0564(8) Uani 1 1 d . .
C6 C 0.3819(5) 0.1291(3) 0.3358(6) 0.0311(15) Uani 0.50 1 d PGU 1
N4 N 0.4051(8) 0.1848(5) 0.2457(6) 0.0486(18) Uani 0.50 1 d PGU 1
H4N H 0.4163 0.1615 0.1792 0.058 Uiso 0.50 1 calc PR 1
C10 C 0.4100(12) 0.2779(5) 0.2629(9) 0.067(3) Uani 0.50 1 d PGU 1
H10A H 0.4255 0.3151 0.2027 0.081 Uiso 0.50 1 calc PR 1
C9 C 0.3918(13) 0.3154(3) 0.3703(11) 0.060(3) Uani 0.50 1 d PGU 1
H9A H 0.3951 0.3778 0.3819 0.072 Uiso 0.50 1 calc PR 1
C8 C 0.3686(10) 0.2598(5) 0.4604(8) 0.041(2) Uani 0.50 1 d PGU 1
H8A H 0.3565 0.2849 0.5323 0.049 Uiso 0.50 1 calc PR 1
C7 C 0.3637(6) 0.1666(4) 0.4432(6) 0.0338(16) Uani 0.50 1 d PGU 1
H7A H 0.3482 0.1294 0.5035 0.041 Uiso 0.50 1 calc PR 1
C4 C 0.3823(4) 0.0320(3) 0.3079(6) 0.0431(12) Uani 0.50 1 d PU 1
H4 H 0.3944 0.0000 0.2109 0.052 Uiso 1 2 d SR 1
C6A C 0.3744(6) 0.1298(3) 0.3820(6) 0.0404(18) Uani 0.50 1 d PGU 2
N4A N 0.3931(7) 0.1643(5) 0.2731(6) 0.0405(17) Uani 0.50 1 d PGU 2
H4NA H 0.3986 0.1282 0.2143 0.049 Uiso 0.50 1 calc PR 2
C10A C 0.4028(10) 0.2571(5) 0.2595(8) 0.049(2) Uani 0.50 1 d PGU 2
H10B H 0.4154 0.2801 0.1867 0.059 Uiso 0.50 1 calc PR 2
C9A C 0.3939(13) 0.3153(4) 0.3546(11) 0.053(3) Uani 0.50 1 d PGU 2
H9AA H 0.4004 0.3774 0.3455 0.063 Uiso 0.50 1 calc PR 2
C8A C 0.3752(11) 0.2808(5) 0.4635(9) 0.057(3) Uani 0.50 1 d PGU 2
H8AA H 0.3692 0.3198 0.5271 0.069 Uiso 0.50 1 calc PR 2
C7A C 0.3654(8) 0.1881(5) 0.4771(6) 0.053(2) Uani 0.50 1 d PGU 2
H7AA H 0.3529 0.1650 0.5499 0.064 Uiso 0.50 1 calc PR 2
C4A C 0.3712(4) 0.0298(3) 0.3880(6) 0.0468(14) Uani 0.50 1 d PU 2
H4A H 0.3596 0.0000 0.4588 0.056 Uiso 1 2 d SR 2
O1W O 0.41129(19) 0.09815(18) 0.0381(2) 0.0805(8) Uani 1 1 d . .
H2W1 H 0.3836 0.1296 -0.0172 0.097 Uiso 1 1 d R .
H1W1 H 0.3789 0.0520 0.0253 0.097 Uiso 1 1 d 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
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
N1 Zn1 N1 110.47(19) . 6_565
N1 Zn1 N3 112.88(12) . .
N1 Zn1 N3 112.88(12) 6_565 .
N1 Zn1 N2 108.47(11) . .
N1 Zn1 N2 108.47(11) 6_565 .
N3 Zn1 N2 103.26(18) . .
C3 N1 Zn1 171.1(3) . .
C2 N2 Zn1 176.4(4) . .
C1 N3 Zn1 169.1(4) . .
N3 C1 S1 179.3(5) . .
N2 C2 S2 177.9(4) . .
N1 C3 S3 178.6(3) . .
N4 C6 C7 120.0 . .
N4 C6 C4 114.4(5) . .
C7 C6 C4 125.5(5) . .
C10 N4 C6 120.0 . .
C10 N4 H4N 120.0 . .
C6 N4 H4N 120.0 . .
N4 C10 C9 120.0 . .
N4 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
C7 C8 C9 120.0 . .
C7 C8 H8A 120.0 . .
C9 C8 H8A 120.0 . .
C8 C7 C6 120.0 . .
C8 C7 H7A 120.0 . .
C6 C7 H7A 120.0 . .
C4 C4 C6 167.8(3) 6 .
C4 C4 H4 67.2 6 .
C6 C4 H4 124.9 . .
N4A C6A C7A 120.0 . .
N4A C6A C4A 114.8(5) . .
C7A C6A C4A 125.1(5) . .
C10A N4A C6A 120.0 . .
C10A N4A H4NA 120.0 . .
C6A N4A H4NA 120.0 . .
N4A C10A C9A 120.0 . .
N4A C10A H10B 120.0 . .
C9A C10A H10B 120.0 . .
C8A C9A C10A 120.0 . .
C8A C9A H9AA 120.0 . .
C10A C9A H9AA 120.0 . .
C7A C8A C9A 120.0 . .
C7A C8A H8AA 120.0 . .
C9A C8A H8AA 120.0 . .
C8A C7A C6A 120.0 . .
C8A C7A H7AA 120.0 . .
C6A C7A H7AA 120.0 . .
C4A C4A C6A 176.6(4) 6 .
C4A C4A H4A 62.3 6 .
C6A C4A H4A 121.0 . .
H2W1 O1W H1W1 101.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.945(3) .
Zn1 N1 1.945(3) 6_565
Zn1 N3 1.953(5) .
Zn1 N2 1.976(4) .
S1 C1 1.617(6) .
S2 C2 1.612(5) .
S3 C3 1.620(3) .
N1 C3 1.150(4) .
N2 C2 1.159(5) .
N3 C1 1.148(6) .
C6 N4 1.3900 .
C6 C7 1.3900 .
C6 C4 1.469(7) .
N4 C10 1.3900 .
N4 H4N 0.8600 .
C10 C9 1.3900 .
C10 H10A 0.9300 .
C9 C8 1.3900 .
C9 H9A 0.9300 .
C8 C7 1.3900 .
C8 H8A 0.9300 .
C7 H7A 0.9300 .
C4 C4 0.946(10) 6
C4 H4 1.2215 .
C6A N4A 1.3900 .
C6A C7A 1.3900 .
C6A C4A 1.481(7) .
N4A C10A 1.3900 .
N4A H4NA 0.8600 .
C10A C9A 1.3900 .
C10A H10B 0.9300 .
C9A C8A 1.3900 .
C9A H9AA 0.9300 .
C8A C7A 1.3900 .
C8A H8AA 0.9300 .
C7A H7AA 0.9300 .
C4A C4A 0.881(10) 6
C4A H4A 0.9473 .
O1W H2W1 0.7973 .
O1W H1W1 0.8155 .
