#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:48:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179541 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/10/4501005.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_4501005
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    5724
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.79
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10673
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  0.8413
_exptl_absorpt_correction_T_min  0.7608
_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          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0277
_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)+(0.0343P)²+0.0698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                4259
_reflns_number_total             4546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200606r_si_001.cif
_cod_data_source_block           1b
_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               4501005
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 0.43968(3) 0.527475(16) 0.045264(13) 0.02784(7) Uani 1 1 d .
S1 S 0.83109(9) 0.86405(4) -0.21030(3) 0.03578(14) Uani 1 1 d .
O1 O 0.5313(3) 0.61765(12) -0.03064(9) 0.0429(4) Uani 1 1 d .
O2 O 0.5727(3) 0.48320(12) -0.08347(11) 0.0523(5) Uani 1 1 d .
O3 O 0.9750(3) 0.57226(12) -0.39063(10) 0.0467(5) Uani 1 1 d .
O4 O 0.7730(3) 0.47387(13) -0.36862(10) 0.0500(5) Uani 1 1 d .
O5 O 0.8638(3) 0.87866(12) -0.12585(10) 0.0502(5) Uani 1 1 d .
O6 O 0.6861(3) 0.91059(13) -0.23683(14) 0.0649(6) Uani 1 1 d .
O7 O 0.9748(3) 0.87937(14) -0.25910(11) 0.0572(6) Uani 1 1 d .
N1 N 0.2177(3) 0.49004(13) 0.00462(12) 0.0359(4) Uani 1 1 d .
N2 N 0.0278(5) 0.4443(2) -0.0780(2) 0.0860(11) Uani 1 1 d .
H2B H -0.0200 0.4222 -0.1194 0.103 Uiso 1 1 calc R
N3 N 1.3379(4) 0.73413(18) -0.28575(18) 0.0679(8) Uani 1 1 d .
N4 N 1.2468(4) 0.7184(2) -0.16769(18) 0.0731(9) Uani 1 1 d .
C1 C 0.6668(3) 0.61280(15) -0.15505(12) 0.0312(5) Uani 1 1 d .
C2 C 0.7109(3) 0.56240(15) -0.22182(13) 0.0337(5) Uani 1 1 d .
H2A H 0.6823 0.5011 -0.2250 0.040 Uiso 1 1 calc R
C3 C 0.7963(3) 0.60232(15) -0.28320(13) 0.0314(5) Uani 1 1 d .
C4 C 0.8369(3) 0.69482(16) -0.27938(12) 0.0312(5) Uani 1 1 d .
H4A H 0.8965 0.7220 -0.3202 0.037 Uiso 1 1 calc R
C5 C 0.7876(3) 0.74572(14) -0.21425(13) 0.0275(4) Uani 1 1 d .
C6 C 0.7044(3) 0.70510(15) -0.15225(12) 0.0301(5) Uani 1 1 d .
H6A H 0.6734 0.7397 -0.1084 0.036 Uiso 1 1 calc R
C7 C 0.5849(3) 0.56767(16) -0.08575(13) 0.0360(5) Uani 1 1 d .
C8 C 0.8482(3) 0.54404(16) -0.35307(13) 0.0364(6) Uani 1 1 d .
C9 C 0.1868(4) 0.45184(19) -0.06643(16) 0.0502(7) Uani 1 1 d .
H9A H 0.2669 0.4333 -0.1024 0.060 Uiso 1 1 calc R
C10 C 0.0687(4) 0.5056(2) 0.03756(17) 0.0522(7) Uani 1 1 d .
H10A H 0.0526 0.5315 0.0874 0.063 Uiso 1 1 calc R
C11 C -0.0494(4) 0.4797(3) -0.0094(2) 0.0686(9) Uani 1 1 d .
H11A H -0.1618 0.4837 0.0002 0.082 Uiso 1 1 calc R
C12 C 1.3092(6) 0.7772(2) -0.2185(2) 0.0773(12) Uani 1 1 d .
H12A H 1.3295 0.8386 -0.2086 0.093 Uiso 1 1 calc R
C13 C 1.2406(5) 0.6355(2) -0.2028(2) 0.0738(10) Uani 1 1 d .
H13A H 1.2044 0.5816 -0.1794 0.089 Uiso 1 1 calc R
C14 C 1.2959(6) 0.6449(2) -0.2774(2) 0.0723(11) Uani 1 1 d .
H14A H 1.3039 0.5994 -0.3158 0.087 Uiso 1 1 calc R
C15 C 1.4148(9) 0.7745(4) -0.3578(3) 0.131(2) Uani 1 1 d .
H15A H 1.4240 0.8399 -0.3503 0.157 Uiso 1 1 calc R
H15B H 1.5253 0.7503 -0.3631 0.157 Uiso 1 1 calc R
C16 C 1.3304(12) 0.7583(4) -0.4277(3) 0.148(3) Uani 1 1 d .
H16A H 1.3863 0.7877 -0.4710 0.221 Uiso 1 1 calc R
H16B H 1.2209 0.7823 -0.4234 0.221 Uiso 1 1 calc R
H16C H 1.3254 0.6938 -0.4373 0.221 Uiso 1 1 calc R
C17 C 1.1976(9) 0.7369(4) -0.0859(3) 0.133(3) Uani 1 1 d .
H17A H 1.2112 0.8007 -0.0748 0.200 Uiso 1 1 calc R
H17B H 1.2649 0.7019 -0.0503 0.200 Uiso 1 1 calc R
H17C H 1.0844 0.7203 -0.0788 0.200 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 136.38(9) 2_665 .
O3 Zn1 N1 107.73(8) 2_665 .
O1 Zn1 N1 107.50(8) . .
O3 Zn1 O5 104.34(8) 2_665 4_465
O1 Zn1 O5 95.33(7) . 4_465
N1 Zn1 O5 98.01(9) . 4_465
O6 S1 O7 114.49(13) . .
O6 S1 O5 112.50(14) . .
O7 S1 O5 112.47(12) . .
O6 S1 C5 106.86(12) . .
O7 S1 C5 106.98(12) . .
O5 S1 C5 102.49(10) . .
C7 O1 Zn1 102.51(14) . .
C8 O3 Zn1 108.61(15) . 2_664
S1 O5 Zn1 143.60(11) . 4_565
C9 N1 C10 105.5(2) . .
C9 N1 Zn1 125.8(2) . .
C10 N1 Zn1 128.37(18) . .
C9 N2 C11 106.6(3) . .
C9 N2 H2B 126.7 . .
C11 N2 H2B 126.7 . .
C12 N3 C14 109.1(3) . .
C12 N3 C15 125.8(4) . .
C14 N3 C15 124.9(4) . .
C12 N4 C13 108.6(3) . .
C12 N4 C17 126.7(4) . .
C13 N4 C17 124.7(4) . .
C6 C1 C2 119.2(2) . .
C6 C1 C7 120.1(2) . .
C2 C1 C7 120.6(2) . .
C3 C2 C1 120.7(2) . .
C3 C2 H2A 119.7 . .
C1 C2 H2A 119.7 . .
C2 C3 C4 119.9(2) . .
C2 C3 C8 119.0(2) . .
C4 C3 C8 121.2(2) . .
C5 C4 C3 119.4(2) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
C6 C5 C4 120.5(2) . .
C6 C5 S1 119.50(16) . .
C4 C5 S1 119.96(18) . .
C5 C6 C1 120.2(2) . .
C5 C6 H6A 119.9 . .
C1 C6 H6A 119.9 . .
O2 C7 O1 121.9(2) . .
O2 C7 C1 120.0(2) . .
O1 C7 C1 118.1(2) . .
O2 C7 Zn1 73.03(14) . .
O1 C7 Zn1 48.89(11) . .
C1 C7 Zn1 166.96(17) . .
O4 C8 O3 124.7(2) . .
O4 C8 C3 120.0(2) . .
O3 C8 C3 115.3(2) . .
N2 C9 N1 110.6(3) . .
N2 C9 H9A 124.7 . .
N1 C9 H9A 124.7 . .
C11 C10 N1 111.3(3) . .
C11 C10 H10A 124.3 . .
N1 C10 H10A 124.3 . .
C10 C11 N2 106.0(3) . .
C10 C11 H11A 127.0 . .
N2 C11 H11A 127.0 . .
N4 C12 N3 108.3(3) . .
N4 C12 H12A 125.9 . .
N3 C12 H12A 125.9 . .
C14 C13 N4 107.7(3) . .
C14 C13 H13A 126.1 . .
N4 C13 H13A 126.1 . .
C13 C14 N3 106.2(3) . .
C13 C14 H14A 126.9 . .
N3 C14 H14A 126.9 . .
C16 C15 N3 114.6(5) . .
C16 C15 H15A 108.6 . .
N3 C15 H15A 108.6 . .
C16 C15 H15B 108.6 . .
N3 C15 H15B 108.6 . .
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 1.9446(16) 2_665
Zn1 O1 1.9831(16) .
Zn1 N1 2.007(2) .
Zn1 O5 2.0279(16) 4_465
S1 O6 1.434(2) .
S1 O7 1.446(2) .
S1 O5 1.4613(17) .
S1 C5 1.771(2) .
O1 C7 1.260(3) .
O2 C7 1.243(3) .
O3 C8 1.278(3) .
O3 Zn1 1.9446(16) 2_664
O4 C8 1.225(3) .
O5 Zn1 2.0279(16) 4_565
N1 C9 1.344(3) .
N1 C10 1.352(4) .
N2 C9 1.312(5) .
N2 C11 1.413(5) .
N2 H2B 0.8600 .
N3 C12 1.317(5) .
N3 C14 1.359(4) .
N3 C15 1.487(6) .
N4 C12 1.315(5) .
N4 C13 1.352(5) .
N4 C17 1.459(5) .
C1 C6 1.388(3) .
C1 C2 1.391(3) .
C1 C7 1.497(3) .
C2 C3 1.375(3) .
C2 H2A 0.9300 .
C3 C4 1.397(3) .
C3 C8 1.513(3) .
C4 C5 1.385(3) .
C4 H4A 0.9300 .
C5 C6 1.379(3) .
C6 H6A 0.9300 .
C9 H9A 0.9300 .
C10 C11 1.300(4) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.340(5) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 C16 1.382(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 2.17 2.901(4) 142.6 3_644
