#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:52:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180484 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/53/7215396.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_7215396
loop_
_publ_author_name
'Fu, Shu-Jun'
'Wang, Li'
'Tao, Tao'
'Hu, Bin'
'Huang, Wei'
'You, Xiao-Zeng'
_publ_section_title
;
 Zinc(ii) and cadmium(ii) coordination polymers mediated by rationally
 designed symmetrical/asymmetrical V-shaped heterocyclic aromatic ligands
 exhibiting different supramolecular architectures
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6192
_journal_paper_doi               10.1039/c1ce05516j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C24 H32 N10 O10 S2 Zn'
_chemical_formula_sum            'C24 H32 N10 O10 S2 Zn'
_chemical_formula_weight         750.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.0400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0358(10)
_cell_length_b                   15.9866(17)
_cell_length_c                   12.5425(16)
_cell_measurement_reflns_used    3007
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.155
_cell_measurement_theta_min      2.509
_cell_volume                     1627.9(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (BRUKER 2000)'
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area 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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8014
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.9026
_exptl_absorpt_correction_T_min  0.8944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; BRUKER, 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0288
_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)+(0.0372P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                2284
_reflns_number_total             2847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05516j.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7215396
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.5000 0.0000 1.0000 0.03151(11) Uani 1 2 d S
C1 C 0.6029(2) 0.05223(13) 0.80320(17) 0.0341(5) Uani 1 1 d .
H1 H 0.7051 0.0274 0.8467 0.041 Uiso 1 1 calc R
C3 C 0.3581(3) 0.09694(13) 0.74886(19) 0.0410(5) Uani 1 1 d .
H3 H 0.2572 0.1087 0.7487 0.049 Uiso 1 1 calc R
C2 C 0.3999(3) 0.11819(14) 0.66167(19) 0.0426(6) Uani 1 1 d .
H2 H 0.3352 0.1467 0.5920 0.051 Uiso 1 1 calc R
C5 C 0.6560(2) 0.09490(13) 0.63441(17) 0.0341(5) Uani 1 1 d .
C4 C 0.7166(3) 0.02737(15) 0.60202(19) 0.0448(6) Uani 1 1 d .
H4 H 0.6962 -0.0277 0.6153 0.054 Uiso 1 1 calc R
C7 C 0.8037(3) 0.15964(15) 0.54808(19) 0.0459(6) Uani 1 1 d .
H7 H 0.8485 0.2027 0.5217 0.055 Uiso 1 1 calc R
C6 C 0.7054(2) 0.17148(13) 0.60262(17) 0.0340(5) Uani 1 1 d .
C8 C 0.5969(3) 0.31323(13) 0.54153(19) 0.0379(5) Uani 1 1 d .
H8 H 0.5759 0.3072 0.4624 0.046 Uiso 1 1 calc R
C9 C 0.6171(3) 0.36406(15) 0.70411(19) 0.0493(6) Uani 1 1 d .
H9 H 0.6120 0.4012 0.7594 0.059 Uiso 1 1 calc R
C10 C 0.6690(3) 0.28484(15) 0.72697(19) 0.0503(6) Uani 1 1 d .
H10 H 0.7066 0.2575 0.7996 0.060 Uiso 1 1 calc R
C11 C 0.1013(3) -0.01204(19) 0.8806(3) 0.0725(9) Uani 1 1 d .
H11A H 0.1057 -0.0277 0.8082 0.109 Uiso 1 1 d R
H11B H 0.0059 0.0221 0.8627 0.109 Uiso 1 1 d R
H11C H 0.0947 -0.0614 0.9218 0.109 Uiso 1 1 d R
C12 C 0.2311(4) 0.17478(18) 0.2280(3) 0.0803(9) Uani 1 1 d .
H12A H 0.1233 0.1588 0.2178 0.120 Uiso 1 1 d R
H12B H 0.2679 0.1364 0.1858 0.120 Uiso 1 1 d R
H12C H 0.2271 0.2303 0.1976 0.120 Uiso 1 1 d R
N1 N 0.4854(2) 0.05559(10) 0.83779(14) 0.0332(4) Uani 1 1 d .
N2 N 0.5569(2) 0.08928(10) 0.69664(14) 0.0332(4) Uani 1 1 d .
N3 N 0.6558(2) 0.25189(10) 0.62236(14) 0.0349(4) Uani 1 1 d .
N4 N 0.5725(2) 0.38259(10) 0.58696(14) 0.0362(4) Uani 1 1 d .
N5 N 0.0696(3) 0.22641(17) 0.93444(19) 0.0620(6) Uani 1 1 d .
O1 O 0.24592(16) 0.03267(10) 0.95408(13) 0.0449(4) Uani 1 1 d .
H1A H 0.2312 0.0841 0.9349 0.067 Uiso 1 1 d R
O2 O 0.3397(2) 0.17323(12) 0.34754(18) 0.0821(6) Uani 1 1 d .
H2A H 0.2948 0.1932 0.3861 0.123 Uiso 1 1 d R
O3 O 0.1955(2) 0.19827(12) 0.9273(2) 0.0888(7) Uani 1 1 d .
O4 O -0.0351(2) 0.17783(13) 0.93686(18) 0.0762(6) Uani 1 1 d .
O5 O 0.0572(2) 0.30282(13) 0.94037(19) 0.0767(6) Uani 1 1 d .
S1 S 0.83532(8) 0.05626(4) 0.53376(6) 0.05609(19) Uani 1 1 d .
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'
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
N4 Zn1 N4 180.00(4) 4_566 2_646
N4 Zn1 N1 89.87(6) 4_566 .
N4 Zn1 N1 90.13(6) 2_646 .
N4 Zn1 N1 90.13(6) 4_566 3_657
N4 Zn1 N1 89.87(6) 2_646 3_657
N1 Zn1 N1 180.0 . 3_657
N4 Zn1 O1 88.59(6) 4_566 .
N4 Zn1 O1 91.41(6) 2_646 .
N1 Zn1 O1 91.75(6) . .
N1 Zn1 O1 88.25(6) 3_657 .
N4 Zn1 O1 91.41(6) 4_566 3_657
N4 Zn1 O1 88.59(6) 2_646 3_657
N1 Zn1 O1 88.25(6) . 3_657
N1 Zn1 O1 91.75(6) 3_657 3_657
O1 Zn1 O1 180.0 . 3_657
N1 C1 N2 111.53(18) . .
N1 C1 H1 124.2 . .
N2 C1 H1 124.2 . .
C2 C3 N1 110.40(18) . .
C2 C3 H3 124.8 . .
N1 C3 H3 124.8 . .
C3 C2 N2 105.97(19) . .
C3 C2 H2 127.0 . .
N2 C2 H2 127.0 . .
C4 C5 C6 112.70(18) . .
C4 C5 N2 123.32(19) . .
C6 C5 N2 123.96(18) . .
C5 C4 S1 111.24(17) . .
C5 C4 H4 124.4 . .
S1 C4 H4 124.4 . .
C6 C7 S1 111.59(17) . .
C6 C7 H7 124.2 . .
S1 C7 H7 124.2 . .
C7 C6 N3 122.93(19) . .
C7 C6 C5 112.27(19) . .
N3 C6 C5 124.79(17) . .
N4 C8 N3 112.15(18) . .
N4 C8 H8 123.9 . .
N3 C8 H8 123.9 . .
C10 C9 N4 110.12(19) . .
C10 C9 H9 124.9 . .
N4 C9 H9 124.9 . .
C9 C10 N3 106.50(19) . .
C9 C10 H10 126.8 . .
N3 C10 H10 126.8 . .
O1 C11 H11A 109.7 . .
O1 C11 H11B 110.0 . .
H11A C11 H11B 109.5 . .
O1 C11 H11C 108.8 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O2 C12 H12A 109.6 . .
O2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O2 C12 H12C 109.4 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C1 N1 C3 105.19(16) . .
C1 N1 Zn1 124.59(14) . .
C3 N1 Zn1 130.16(13) . .
C1 N2 C2 106.91(16) . .
C1 N2 C5 125.11(17) . .
C2 N2 C5 127.97(17) . .
C8 N3 C10 106.36(17) . .
C8 N3 C6 125.56(17) . .
C10 N3 C6 127.91(17) . .
C8 N4 C9 104.86(18) . .
C8 N4 Zn1 126.71(14) . 2_656
C9 N4 Zn1 128.23(14) . 2_656
O5 N5 O4 122.1(2) . .
O5 N5 O3 117.8(2) . .
O4 N5 O3 120.1(3) . .
C11 O1 Zn1 128.08(15) . .
C11 O1 H1A 108.5 . .
Zn1 O1 H1A 108.9 . .
C12 O2 H2A 109.4 . .
C7 S1 C4 92.20(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 2.1248(17) 4_566
Zn1 N4 2.1248(17) 2_646
Zn1 N1 2.1703(16) .
Zn1 N1 2.1703(16) 3_657
Zn1 O1 2.1713(14) .
Zn1 O1 2.1713(14) 3_657
C1 N1 1.313(2) .
C1 N2 1.350(2) .
C1 H1 0.9300 .
C3 C2 1.348(3) .
C3 N1 1.370(3) .
C3 H3 0.9300 .
C2 N2 1.368(2) .
C2 H2 0.9300 .
C5 C4 1.351(3) .
C5 C6 1.419(3) .
C5 N2 1.426(2) .
C4 S1 1.704(2) .
C4 H4 0.9300 .
C7 C6 1.351(3) .
C7 S1 1.700(2) .
C7 H7 0.9300 .
C6 N3 1.419(2) .
C8 N4 1.309(3) .
C8 N3 1.341(2) .
C8 H8 0.9300 .
C9 C10 1.337(3) .
C9 N4 1.374(3) .
C9 H9 0.9300 .
C10 N3 1.370(3) .
C10 H10 0.9300 .
C11 O1 1.418(3) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9599 .
C12 O2 1.385(3) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9599 .
N4 Zn1 2.1248(16) 2_656
N5 O5 1.232(3) .
N5 O4 1.234(3) .
N5 O3 1.263(2) .
O1 H1A 0.8500 .
O2 H2A 0.8200 .
