#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:24:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179577 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/42/4504205.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_4504205
loop_
_publ_author_name
'Won, Tae-Jin'
'Clegg, Jack K.'
'Lindoy, Leonard F.'
'McMurtrie, John C.'
_publ_section_title
;
 Cobalt(II), Copper(II), and Zinc(II) Framework Systems Derived from
 Ditopic Pyridyl-Acetylacetone and Pyridyl-Pyrazole Ligands
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              972
_journal_paper_doi               10.1021/cg0700317
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         '(C20 H20 N2 O4 S2 Zn), 2(H2 O)'
_chemical_formula_sum            'C20 H24 N2 O6 S2 Zn'
_chemical_formula_weight         517.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.899(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.720(3)
_cell_length_b                   14.938(4)
_cell_length_c                   16.088(4)
_cell_measurement_reflns_used    3576
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.758
_cell_measurement_theta_min      2.362
_cell_volume                     2537.9(12)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12177
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0.01
_diffrn_standards_number         75
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0428
_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)+(0.0661P)²+2.5293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                2287
_reflns_number_total             3022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0700317si20070110_094904.cif
_cod_data_source_block           lj94sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4504205
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0610(3) 0.58202(19) 0.1168(2) 0.0461(8) Uani 1 1 d . . .
H1A H 1.0292 0.6297 0.1494 0.069 Uiso 1 1 calc R . .
H1B H 1.0421 0.5968 0.0566 0.069 Uiso 1 1 calc R . .
H1C H 1.1528 0.5763 0.1344 0.069 Uiso 1 1 calc R . .
C2 C 0.9977(3) 0.49458(17) 0.13205(17) 0.0352(6) Uani 1 1 d . . .
C3 C 0.8707(3) 0.47715(18) 0.09283(17) 0.0363(6) Uani 1 1 d . . .
C4 C 0.8014(3) 0.39881(19) 0.10578(18) 0.0387(6) Uani 1 1 d . . .
C5 C 0.6701(3) 0.3831(3) 0.0566(3) 0.0622(10) Uani 1 1 d . . .
H5A H 0.6419 0.3227 0.0681 0.093 Uiso 1 1 calc R . .
H5B H 0.6715 0.3894 -0.0039 0.093 Uiso 1 1 calc R . .
H5C H 0.6116 0.4272 0.0735 0.093 Uiso 1 1 calc R . .
C6 C 0.7135(3) 0.62617(18) 0.08559(18) 0.0381(6) Uani 1 1 d . . .
C7 C 0.7244(4) 0.6160(2) 0.17220(19) 0.0522(9) Uani 1 1 d . . .
H7 H 0.7748 0.5695 0.2009 0.063 Uiso 1 1 calc R . .
C8 C 0.6604(3) 0.6749(2) 0.21562(19) 0.0499(8) Uani 1 1 d . . .
H8 H 0.6693 0.6680 0.2751 0.060 Uiso 1 1 calc R . .
C9 C 0.5762(3) 0.74937(17) 0.09575(17) 0.0342(6) Uani 1 1 d . . .
H9 H 0.5238 0.7958 0.0686 0.041 Uiso 1 1 calc R . .
C10 C 0.6368(3) 0.69460(18) 0.04717(17) 0.0343(6) Uani 1 1 d . . .
H10 H 0.6266 0.7033 -0.0121 0.041 Uiso 1 1 calc R . .
N1 N 0.5870(2) 0.74091(15) 0.17967(15) 0.0355(5) Uani 1 1 d . . .
O1 O 1.06519(19) 0.44057(12) 0.18069(13) 0.0382(5) Uani 1 1 d . . .
O2 O 0.84216(18) 0.33801(12) 0.15743(13) 0.0390(5) Uani 1 1 d . . .
S1 S 0.79324(8) 0.55805(5) 0.02196(5) 0.0458(2) Uani 1 1 d . . .
Zn1 Zn 1.0000 0.33600(3) 0.2500 0.03130(16) Uani 1 2 d S . .
O3 O 1.3384(8) 0.4008(6) 0.1891(5) 0.070(2) Uiso 0.33 1 d P A 1
O4 O 1.0000 0.7696(9) 0.2500 0.062(3) Uiso 0.30 2 d SP B 2
O5 O 1.1016(12) 0.8306(8) 0.2922(8) 0.071(3) Uiso 0.23 1 d P C 3
O6 O 0.9991(19) 0.7832(14) 0.2916(14) 0.065(5) Uiso 0.14 1 d P . 4
O7 O 1.4018(14) 0.4735(10) 0.1822(10) 0.052(4) Uiso 0.15 1 d P D 5
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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 124.1(2) . .
O1 C2 C1 115.4(3) . .
C3 C2 C1 120.5(3) . .
C4 C3 C2 124.8(2) . .
C4 C3 S1 117.3(2) . .
C2 C3 S1 117.9(2) . .
O2 C4 C3 124.1(3) . .
O2 C4 C5 114.9(3) . .
C3 C4 C5 121.0(3) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 C10 118.0(3) . .
C7 C6 S1 123.6(2) . .
C10 C6 S1 118.3(2) . .
C8 C7 C6 118.4(3) . .
C8 C7 H7 120.8 . .
C6 C7 H7 120.8 . .
N1 C8 C7 124.2(3) . .
N1 C8 H8 117.9 . .
C7 C8 H8 117.9 . .
N1 C9 C10 123.4(2) . .
N1 C9 H9 118.3 . .
C10 C9 H9 118.3 . .
C9 C10 C6 119.2(3) . .
C9 C10 H10 120.4 . .
C6 C10 H10 120.4 . .
C8 N1 C9 116.7(2) . .
C8 N1 Zn1 123.0(2) . 3_455
C9 N1 Zn1 120.17(17) . 3_455
C2 O1 Zn1 126.55(18) . .
C4 O2 Zn1 129.74(19) . .
C6 S1 C3 103.93(13) . .
O2 Zn1 O2 178.32(11) 2_755 .
O2 Zn1 O1 84.97(8) 2_755 2_755
O2 Zn1 O1 93.79(8) . 2_755
O2 Zn1 O1 93.79(8) 2_755 .
O2 Zn1 O1 84.97(8) . .
O1 Zn1 O1 84.30(11) 2_755 .
O2 Zn1 N1 90.34(9) 2_755 4_645
O2 Zn1 N1 90.78(8) . 4_645
O1 Zn1 N1 89.89(8) 2_755 4_645
O1 Zn1 N1 172.55(8) . 4_645
O2 Zn1 N1 90.78(8) 2_755 3_545
O2 Zn1 N1 90.34(9) . 3_545
O1 Zn1 N1 172.55(8) 2_755 3_545
O1 Zn1 N1 89.89(8) . 3_545
N1 Zn1 N1 96.27(13) 4_645 3_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.511(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 O1 1.262(3) .
C2 C3 1.423(4) .
C3 C4 1.421(4) .
C3 S1 1.768(3) .
C4 O2 1.258(3) .
C4 C5 1.510(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.386(4) .
C6 C10 1.388(4) .
C6 S1 1.765(3) .
C7 C8 1.378(4) .
C7 H7 0.9500 .
C8 N1 1.330(4) .
C8 H8 0.9500 .
C9 N1 1.341(3) .
C9 C10 1.370(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
N1 Zn1 2.128(2) 3_455
O1 Zn1 2.1071(19) .
O2 Zn1 2.053(2) .
Zn1 O2 2.053(2) 2_755
Zn1 O1 2.1071(19) 2_755
Zn1 N1 2.128(2) 4_645
Zn1 N1 2.128(2) 3_545
O6 O6 1.34(4) 2_755
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O1 C2 C3 C4 2.7(4) .
C1 C2 C3 C4 -177.4(3) .
O1 C2 C3 S1 -176.6(2) .
C1 C2 C3 S1 3.3(3) .
C2 C3 C4 O2 4.4(4) .
S1 C3 C4 O2 -176.3(2) .
C2 C3 C4 C5 -175.5(3) .
S1 C3 C4 C5 3.8(4) .
C10 C6 C7 C8 -1.0(5) .
S1 C6 C7 C8 178.1(3) .
C6 C7 C8 N1 0.8(6) .
N1 C9 C10 C6 0.2(4) .
C7 C6 C10 C9 0.5(5) .
S1 C6 C10 C9 -178.7(2) .
C7 C8 N1 C9 -0.1(5) .
C7 C8 N1 Zn1 -175.6(3) 3_455
C10 C9 N1 C8 -0.4(4) .
C10 C9 N1 Zn1 175.2(2) 3_455
C3 C2 O1 Zn1 -22.6(4) .
C1 C2 O1 Zn1 157.52(18) .
C3 C4 O2 Zn1 10.2(4) .
C5 C4 O2 Zn1 -169.9(2) .
C7 C6 S1 C3 4.3(3) .
C10 C6 S1 C3 -176.6(2) .
C4 C3 S1 C6 87.5(2) .
C2 C3 S1 C6 -93.1(2) .
C4 O2 Zn1 O1 63.9(2) 2_755
C4 O2 Zn1 O1 -20.0(2) .
C4 O2 Zn1 N1 153.9(2) 4_645
C4 O2 Zn1 N1 -109.9(2) 3_545
C2 O1 Zn1 O2 -153.0(2) 2_755
C2 O1 Zn1 O2 25.9(2) .
C2 O1 Zn1 O1 -68.5(2) 2_755
C2 O1 Zn1 N1 116.2(2) 3_545
