#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/15/7041539.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_7041539
loop_
_publ_author_name
'Liu, Yi'
'Ye, Kaiqi'
'Wang, Yue'
'Zhang, Qichun'
'Bu, Xianhui'
'Feng, Pingyun'
_publ_section_title
;
 Multitopic ligand directed assembly of low-dimensional metal-chalcogenide
 organic frameworks.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1481
_journal_page_last               1486
_journal_paper_doi               10.1039/c6dt04453k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C26 H19 N S2 Zn'
_chemical_formula_weight         474.91
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-19 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.2900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.0903(3)
_cell_length_b                   10.6969(2)
_cell_length_c                   20.1369(3)
_cell_measurement_reflns_used    6395
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.9855
_cell_measurement_theta_min      2.3395
_cell_volume                     4301.45(12)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPERP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'APEX II CCD detector'
_diffrn_measurement_method       'phi and omega 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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31483
_diffrn_reflns_theta_full        33.00
_diffrn_reflns_theta_max         33.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         7877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0302P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                3467
_reflns_number_total             7877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04453k2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041536--7041539.cif.

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7041539
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_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
Zn1 Zn 0.190054(11) 0.15036(2) -0.004738(13) 0.04187(8) Uani 1 1 d .
S1 S 0.15301(3) 0.01589(6) -0.08714(3) 0.05965(17) Uani 1 1 d .
S2 S 0.30290(3) 0.14055(4) 0.04583(3) 0.04428(12) Uani 1 1 d .
N1 N 0.13222(9) 0.13078(14) 0.07204(9) 0.0434(4) Uani 1 1 d .
C1 C 0.19396(11) 0.07599(19) -0.15436(11) 0.0494(5) Uani 1 1 d .
C2 C 0.15953(15) 0.1588(2) -0.20161(17) 0.0677(8) Uani 1 1 d .
H2A H 0.1163 0.1846 -0.1960 0.081 Uiso 1 1 calc R
C3 C 0.18956(16) 0.2012(3) -0.25560(16) 0.0726(8) Uani 1 1 d .
H3A H 0.1661 0.2551 -0.2859 0.087 Uiso 1 1 calc R
C4 C 0.25443(16) 0.1653(2) -0.26587(13) 0.0592(7) Uani 1 1 d .
C5 C 0.28945(12) 0.08341(19) -0.21921(11) 0.0499(5) Uani 1 1 d .
C6 C 0.25719(11) 0.04116(19) -0.16382(11) 0.0474(5) Uani 1 1 d .
H6A H 0.2803 -0.0123 -0.1330 0.057 Uiso 1 1 calc R
C7 C 0.28708(19) 0.2067(3) -0.32133(13) 0.0777(8) Uani 1 1 d .
H7A H 0.2644 0.2585 -0.3533 0.093 Uiso 1 1 calc R
C8 C 0.3506(2) 0.1714(3) -0.32788(17) 0.0847(10) Uani 1 1 d .
H8A H 0.3714 0.2002 -0.3640 0.102 Uiso 1 1 calc R
C9 C 0.38481(18) 0.0933(3) -0.28190(16) 0.0847(9) Uani 1 1 d .
H9A H 0.4287 0.0706 -0.2868 0.102 Uiso 1 1 calc R
C10 C 0.35462(15) 0.0489(3) -0.22881(15) 0.0689(7) Uani 1 1 d .
H10A H 0.3781 -0.0053 -0.1986 0.083 Uiso 1 1 calc R
C11 C 0.34123(9) 0.02079(17) 0.00240(10) 0.0393(4) Uani 1 1 d .
C12 C 0.31654(11) -0.1021(2) 0.00625(12) 0.0523(5) Uani 1 1 d .
H12A H 0.2796 -0.1170 0.0292 0.063 Uiso 1 1 calc R
C13 C 0.34571(12) -0.19898(19) -0.02292(14) 0.0583(6) Uani 1 1 d .
H13A H 0.3282 -0.2789 -0.0195 0.070 Uiso 1 1 calc R
C14 C 0.40171(11) -0.18187(17) -0.05822(13) 0.0493(6) Uani 1 1 d .
C15 C 0.42775(10) -0.05922(17) -0.06192(11) 0.0447(5) Uani 1 1 d .
C16 C 0.39593(10) 0.04047(17) -0.03048(11) 0.0458(5) Uani 1 1 d .
H16A H 0.4130 0.1210 -0.0325 0.055 Uiso 1 1 calc R
C17 C 0.43332(14) -0.2809(2) -0.09024(16) 0.0697(8) Uani 1 1 d .
H17A H 0.4159 -0.3613 -0.0889 0.084 Uiso 1 1 calc R
C18 C 0.48745(15) -0.2611(2) -0.12224(17) 0.0762(8) Uani 1 1 d .
H18A H 0.5075 -0.3273 -0.1425 0.091 Uiso 1 1 calc R
C19 C 0.51365(14) -0.1399(2) -0.12492(18) 0.0715(8) Uani 1 1 d .
H19A H 0.5514 -0.1264 -0.1469 0.086 Uiso 1 1 calc R
C20 C 0.48467(12) -0.0412(2) -0.09575(14) 0.0605(6) Uani 1 1 d .
H20A H 0.5028 0.0384 -0.0983 0.073 Uiso 1 1 calc R
C21 C 0.15708(14) 0.1224(2) 0.13558(12) 0.0548(5) Uani 1 1 d .
H21A H 0.2033 0.1233 0.1461 0.066 Uiso 1 1 calc R
C22 C 0.11665(19) 0.1123(3) 0.18706(13) 0.0729(8) Uani 1 1 d .
H22A H 0.1357 0.1061 0.2312 0.087 Uiso 1 1 calc R
C23 C 0.04678(19) 0.1116(3) 0.17188(18) 0.0811(9) Uani 1 1 d .
C24 C 0.02178(15) 0.1192(3) 0.10615(18) 0.0743(8) Uani 1 1 d .
H24A H -0.0242 0.1180 0.0939 0.089 Uiso 1 1 calc R
C25 C 0.06489(12) 0.1286(2) 0.05863(14) 0.0535(6) Uani 1 1 d .
H25A H 0.0468 0.1338 0.0142 0.064 Uiso 1 1 calc R
C26 C -0.0003(4) 0.1058(4) 0.2237(2) 0.154(2) Uani 1 1 d .
H26A H -0.0442 0.1004 0.2036 0.185 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'
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'
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 S1 108.75(5) . .
N1 Zn1 S2 105.38(5) . .
S1 Zn1 S2 120.46(2) . .
N1 Zn1 S2 114.66(5) . 7
S1 Zn1 S2 111.60(2) . 7
S2 Zn1 S2 95.699(17) . 7
C1 S1 Zn1 100.73(6) . .
C11 S2 Zn1 105.37(6) . .
C11 S2 Zn1 117.32(7) . 7
Zn1 S2 Zn1 84.301(17) . 7
C21 N1 C25 117.1(2) . .
C21 N1 Zn1 123.51(16) . .
C25 N1 Zn1 119.38(18) . .
C6 C1 C2 118.1(2) . .
C6 C1 S1 121.69(17) . .
C2 C1 S1 120.2(2) . .
C3 C2 C1 120.7(3) . .
C3 C2 H2A 119.7 . .
C1 C2 H2A 119.7 . .
C2 C3 C4 121.6(2) . .
C2 C3 H3A 119.2 . .
C4 C3 H3A 119.2 . .
C3 C4 C5 118.5(3) . .
C3 C4 C7 123.2(3) . .
C5 C4 C7 118.3(3) . .
C10 C5 C4 118.6(2) . .
C10 C5 C6 122.7(2) . .
C4 C5 C6 118.8(2) . .
C1 C6 C5 122.4(2) . .
C1 C6 H6A 118.8 . .
C5 C6 H6A 118.8 . .
C8 C7 C4 120.7(3) . .
C8 C7 H7A 119.7 . .
C4 C7 H7A 119.7 . .
C7 C8 C9 120.8(3) . .
C7 C8 H8A 119.6 . .
C9 C8 H8A 119.6 . .
C8 C9 C10 120.3(3) . .
C8 C9 H9A 119.8 . .
C10 C9 H9A 119.8 . .
C9 C10 C5 121.2(3) . .
C9 C10 H10A 119.4 . .
C5 C10 H10A 119.4 . .
C16 C11 C12 118.6(2) . .
C16 C11 S2 123.08(15) . .
C12 C11 S2 118.16(18) . .
C13 C12 C11 121.2(2) . .
C13 C12 H12A 119.4 . .
C11 C12 H12A 119.4 . .
C12 C13 C14 121.80(19) . .
C12 C13 H13A 119.1 . .
C14 C13 H13A 119.1 . .
C13 C14 C15 117.8(2) . .
C13 C14 C17 123.5(2) . .
C15 C14 C17 118.6(2) . .
C20 C15 C14 118.4(2) . .
C20 C15 C16 122.70(19) . .
C14 C15 C16 118.9(2) . .
C11 C16 C15 121.71(18) . .
C11 C16 H16A 119.1 . .
C15 C16 H16A 119.1 . .
C18 C17 C14 121.7(2) . .
C18 C17 H17A 119.1 . .
C14 C17 H17A 119.1 . .
C17 C18 C19 119.5(3) . .
C17 C18 H18A 120.3 . .
C19 C18 H18A 120.3 . .
C20 C19 C18 121.2(3) . .
C20 C19 H19A 119.4 . .
C18 C19 H19A 119.4 . .
C19 C20 C15 120.6(2) . .
C19 C20 H20A 119.7 . .
C15 C20 H20A 119.7 . .
N1 C21 C22 122.4(3) . .
N1 C21 H21A 118.8 . .
C22 C21 H21A 118.8 . .
C21 C22 C23 119.4(3) . .
C21 C22 H22A 120.3 . .
C23 C22 H22A 120.3 . .
C24 C23 C22 117.6(3) . .
C24 C23 C26 119.2(4) . .
C22 C23 C26 123.1(4) . .
C23 C24 C25 119.4(3) . .
C23 C24 H24A 120.3 . .
C25 C24 H24A 120.3 . .
N1 C25 C24 124.1(3) . .
N1 C25 H25A 117.9 . .
C24 C25 H25A 117.9 . .
C26 C26 C23 139.8(11) 2 .
C26 C26 H26A 110.1 2 .
C23 C26 H26A 110.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.0441(19) .
Zn1 S1 2.2595(6) .
Zn1 S2 2.3836(6) .
Zn1 S2 2.3943(5) 7
S1 C1 1.779(3) .
S2 C11 1.774(2) .
S2 Zn1 2.3943(5) 7
N1 C21 1.325(3) .
N1 C25 1.350(3) .
C1 C6 1.357(3) .
C1 C2 1.423(3) .
C2 C3 1.377(5) .
C2 H2A 0.9300 .
C3 C4 1.396(5) .
C3 H3A 0.9300 .
C4 C5 1.415(3) .
C4 C7 1.426(4) .
C5 C10 1.394(4) .
C5 C6 1.424(3) .
C6 H6A 0.9300 .
C7 C8 1.351(5) .
C7 H7A 0.9300 .
C8 C9 1.374(5) .
C8 H8A 0.9300 .
C9 C10 1.371(4) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C16 1.360(3) .
C11 C12 1.410(3) .
C12 C13 1.355(4) .
C12 H12A 0.9300 .
C13 C14 1.407(4) .
C13 H13A 0.9300 .
C14 C15 1.417(3) .
C14 C17 1.425(4) .
C15 C20 1.407(4) .
C15 C16 1.427(3) .
C16 H16A 0.9300 .
C17 C18 1.340(5) .
C17 H17A 0.9300 .
C18 C19 1.403(4) .
C18 H18A 0.9300 .
C19 C20 1.369(4) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.390(4) .
C21 H21A 0.9300 .
C22 C23 1.404(5) .
C22 H22A 0.9300 .
C23 C24 1.366(4) .
C23 C26 1.484(5) .
C24 C25 1.363(4) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C26 1.059(8) 2
C26 H26A 0.9300 .
