#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:48:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179541 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/10/4501004.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_4501004
loop_
_publ_author_name
'Liu, Qing-Yan'
'Wang, Yu-Ling'
'Zhang, Na'
'Jiang, Yun-Liang'
'Wei, Jia-Jia'
'Luo, Feng'
_publ_section_title
;
 Spontaneous Resolution in the Ionothermal Synthesis of Homochiral Zn(II)
 Metal--Organic Frameworks with (10,3)-aTopology Constructed from Achiral
 5-Sulfoisophthalate
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3717
_journal_paper_doi               10.1021/cg200606r
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C17 H18 N4 O7 S Zn'
_chemical_formula_weight         487.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1331(6)
_cell_length_b                   14.6556(10)
_cell_length_c                   16.8257(12)
_cell_measurement_reflns_used    5128
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.42
_cell_volume                     2005.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'ω 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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18958
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  0.7608
_exptl_absorpt_correction_T_min  0.6828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0347
_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)+(0.0326P)²+0.0602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                4115
_reflns_number_total             4961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200606r_si_001.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4501004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
Zn1 Zn 0.56025(4) 0.472488(18) 0.954753(17) 0.02786(8) Uani 1 1 d .
S1 S 0.16898(10) 0.13599(5) 1.21019(4) 0.03615(18) Uani 1 1 d .
O1 O 0.4679(3) 0.38246(13) 1.03073(11) 0.0436(5) Uani 1 1 d .
O2 O 0.4271(3) 0.51686(13) 1.08373(13) 0.0521(6) Uani 1 1 d .
O3 O 0.0248(3) 0.42780(14) 1.39049(12) 0.0459(6) Uani 1 1 d .
O4 O 0.2267(3) 0.52606(15) 1.36863(12) 0.0499(5) Uani 1 1 d .
O5 O 0.1367(3) 0.12159(13) 1.12585(12) 0.0502(6) Uani 1 1 d .
O6 O 0.3135(3) 0.08923(14) 1.23653(16) 0.0642(7) Uani 1 1 d .
O7 O 0.0254(3) 0.12088(16) 1.25922(13) 0.0582(7) Uani 1 1 d .
N1 N 0.7819(3) 0.50984(16) 0.99560(15) 0.0368(6) Uani 1 1 d .
N2 N 0.9723(5) 0.5556(2) 1.0776(2) 0.0886(14) Uani 1 1 d .
H2B H 1.0205 0.5778 1.1187 0.106 Uiso 1 1 calc R
N3 N -0.3386(5) 0.2662(2) 1.2859(2) 0.0686(9) Uani 1 1 d .
N4 N -0.2472(5) 0.2813(2) 1.1671(2) 0.0711(10) Uani 1 1 d .
C1 C 0.3333(4) 0.38743(17) 1.15514(16) 0.0307(6) Uani 1 1 d .
C2 C 0.2891(4) 0.43733(17) 1.22199(16) 0.0334(6) Uani 1 1 d .
H2A H 0.3176 0.4987 1.2251 0.040 Uiso 1 1 calc R
C3 C 0.2041(4) 0.39773(17) 1.28354(16) 0.0311(6) Uani 1 1 d .
C4 C 0.1634(4) 0.30549(18) 1.27956(16) 0.0310(6) Uani 1 1 d .
H4A H 0.1040 0.2782 1.3204 0.037 Uiso 1 1 calc R
C5 C 0.2124(3) 0.25449(16) 1.21395(16) 0.0273(6) Uani 1 1 d .
C6 C 0.2954(4) 0.29475(17) 1.15237(16) 0.0304(6) Uani 1 1 d .
H6A H 0.3266 0.2601 1.1086 0.036 Uiso 1 1 calc R
C7 C 0.4143(4) 0.4327(2) 1.08611(17) 0.0368(7) Uani 1 1 d .
C8 C 0.1520(4) 0.45601(19) 1.35300(17) 0.0367(7) Uani 1 1 d .
C9 C 0.8128(5) 0.5482(2) 1.0662(2) 0.0486(8) Uani 1 1 d .
H9A H 0.7328 0.5670 1.1022 0.058 Uiso 1 1 calc R
C10 C 0.9311(4) 0.4944(2) 0.9627(2) 0.0519(8) Uani 1 1 d .
H10A H 0.9467 0.4685 0.9128 0.062 Uiso 1 1 calc R
C11 C 1.0490(4) 0.5200(3) 1.0089(3) 0.0650(10) Uani 1 1 d .
H11A H 1.1613 0.5158 0.9990 0.078 Uiso 1 1 calc R
C12 C -0.3096(7) 0.2230(3) 1.2186(3) 0.0787(14) Uani 1 1 d .
H12A H -0.3299 0.1615 1.2090 0.094 Uiso 1 1 calc R
C13 C -0.2408(5) 0.3640(3) 1.2024(3) 0.0748(12) Uani 1 1 d .
H13A H -0.2039 0.4178 1.1792 0.090 Uiso 1 1 calc R
C14 C -0.2971(6) 0.3550(3) 1.2769(3) 0.0718(12) Uani 1 1 d .
H14A H -0.3060 0.4008 1.3149 0.086 Uiso 1 1 calc R
C15 C -0.4151(9) 0.2257(4) 1.3582(4) 0.134(3) Uani 1 1 d .
H15A H -0.5248 0.2507 1.3643 0.160 Uiso 1 1 calc R
H15B H -0.4259 0.1604 1.3505 0.160 Uiso 1 1 calc R
C16 C -0.3275(12) 0.2413(4) 1.4274(4) 0.148(3) Uani 1 1 d .
H16A H -0.3823 0.2123 1.4711 0.221 Uiso 1 1 calc R
H16B H -0.3208 0.3058 1.4370 0.221 Uiso 1 1 calc R
H16C H -0.2187 0.2167 1.4220 0.221 Uiso 1 1 calc R
C17 C -0.1988(9) 0.2616(4) 1.0851(3) 0.136(3) Uani 1 1 d .
H17A H -0.2129 0.1977 1.0746 0.204 Uiso 1 1 calc R
H17B H -0.0855 0.2779 1.0776 0.204 Uiso 1 1 calc R
H17C H -0.2662 0.2963 1.0493 0.204 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O3 Zn1 O1 136.31(10) 2_564 .
O3 Zn1 N1 107.76(10) 2_564 .
O1 Zn1 N1 107.50(9) . .
O3 Zn1 O5 104.34(9) 2_564 4_557
O1 Zn1 O5 95.43(8) . 4_557
N1 Zn1 O5 97.98(10) . 4_557
O6 S1 O7 114.40(15) . .
O6 S1 O5 112.32(16) . .
O7 S1 O5 112.80(14) . .
O6 S1 C5 107.12(14) . .
O7 S1 C5 106.88(14) . .
O5 S1 C5 102.24(12) . .
C7 O1 Zn1 102.60(17) . .
C8 O3 Zn1 108.58(18) . 2_565
S1 O5 Zn1 143.39(13) . 4_457
C9 N1 C10 105.4(3) . .
C9 N1 Zn1 126.0(2) . .
C10 N1 Zn1 128.3(2) . .
C9 N2 C11 106.6(3) . .
C9 N2 H2B 126.7 . .
C11 N2 H2B 126.7 . .
C12 N3 C14 108.7(4) . .
C12 N3 C15 125.8(4) . .
C14 N3 C15 125.3(4) . .
C12 N4 C13 107.9(4) . .
C12 N4 C17 126.5(4) . .
C13 N4 C17 125.5(5) . .
C2 C1 C6 118.9(2) . .
C2 C1 C7 120.7(2) . .
C6 C1 C7 120.3(2) . .
C3 C2 C1 121.2(2) . .
C3 C2 H2A 119.4 . .
C1 C2 H2A 119.4 . .
C2 C3 C4 119.5(2) . .
C2 C3 C8 119.1(2) . .
C4 C3 C8 121.3(3) . .
C5 C4 C3 119.4(3) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
C6 C5 C4 120.6(2) . .
C6 C5 S1 119.5(2) . .
C4 C5 S1 119.8(2) . .
C5 C6 C1 120.2(2) . .
C5 C6 H6A 119.9 . .
C1 C6 H6A 119.9 . .
O2 C7 O1 121.8(3) . .
O2 C7 C1 120.4(3) . .
O1 C7 C1 117.9(2) . .
O2 C7 Zn1 73.01(17) . .
O1 C7 Zn1 48.76(13) . .
C1 C7 Zn1 166.6(2) . .
O4 C8 O3 124.6(3) . .
O4 C8 C3 120.2(3) . .
O3 C8 C3 115.2(3) . .
N2 C9 N1 110.4(4) . .
N2 C9 H9A 124.8 . .
N1 C9 H9A 124.8 . .
C11 C10 N1 111.8(3) . .
C11 C10 H10A 124.1 . .
N1 C10 H10A 124.1 . .
C10 C11 N2 105.8(3) . .
C10 C11 H11A 127.1 . .
N2 C11 H11A 127.1 . .
N3 C12 N4 108.8(4) . .
N3 C12 H12A 125.6 . .
N4 C12 H12A 125.6 . .
C14 C13 N4 108.0(4) . .
C14 C13 H13A 126.0 . .
N4 C13 H13A 126.0 . .
C13 C14 N3 106.6(4) . .
C13 C14 H14A 126.7 . .
N3 C14 H14A 126.7 . .
C16 C15 N3 114.0(6) . .
C16 C15 H15A 108.8 . .
N3 C15 H15A 108.8 . .
C16 C15 H15B 108.8 . .
N3 C15 H15B 108.8 . .
H15A C15 H15B 107.6 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N4 C17 H17A 109.5 . .
N4 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N4 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.9449(19) 2_564
Zn1 O1 1.9847(19) .
Zn1 N1 2.006(2) .
Zn1 O5 2.0315(19) 4_557
S1 O6 1.431(3) .
S1 O7 1.447(2) .
S1 O5 1.459(2) .
S1 C5 1.773(2) .
O1 C7 1.265(3) .
O2 C7 1.239(3) .
O3 C8 1.280(4) .
O3 Zn1 1.9449(19) 2_565
O4 C8 1.222(4) .
O5 Zn1 2.0315(19) 4_457
N1 C9 1.338(4) .
N1 C10 1.353(4) .
N2 C9 1.316(5) .
N2 C11 1.414(5) .
N2 H2B 0.8600 .
N3 C12 1.318(5) .
N3 C14 1.353(5) .
N3 C15 1.489(6) .
N4 C12 1.319(6) .
N4 C13 1.352(5) .
N4 C17 1.464(6) .
C1 C2 1.389(4) .
C1 C6 1.393(3) .
C1 C7 1.491(4) .
C2 C3 1.374(4) .
C2 H2A 0.9300 .
C3 C4 1.393(4) .
C3 C8 1.508(4) .
C4 C5 1.392(4) .
C4 H4A 0.9300 .
C5 C6 1.370(4) .
C6 H6A 0.9300 .
C9 H9A 0.9300 .
C10 C11 1.290(5) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.340(6) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 C16 1.384(8) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2B O7 0.86 2.18 2.908(5) 142.2 3_657
