#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:28:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179531 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/00/4500099.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_4500099
loop_
_publ_author_name
'Dong, Lanjun'
'Chu, Wei'
'Zhu, Qinlei'
'Huang, Rudan'
_publ_section_title
;
 Three Novel Homochiral Helical Metal−Organic Frameworks Based on
 Amino Acid Ligand: Syntheses, Crystal Structures, and Properties
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              93
_journal_paper_doi               10.1021/cg1009175
_journal_volume                  11
_journal_year                    2011
_chemical_absolute_configuration s
_chemical_formula_sum            'C8 H12 N2 O4 S2 Zn'
_chemical_formula_weight         329.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 93.193(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.733(3)
_cell_length_b                   5.7183(17)
_cell_length_c                   10.359(3)
_cell_measurement_reflns_used    2909
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     575.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart-Apex CCD diffractometer'
_diffrn_measurement_method       'ω scan'
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2909
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.499
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1769
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0587P)²+0.0345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                1506
_reflns_number_total             1769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1009175_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        575.7(3)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4500099
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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 1.04996(4) -0.04383(11) 0.30457(4) 0.03039(12) Uani 1 1 d .
S2 S 0.59657(13) -0.2458(3) 0.31904(13) 0.0507(4) Uani 1 1 d .
N1 N 0.8364(3) -0.0532(8) 0.2772(3) 0.0299(8) Uani 1 1 d .
H10C H 0.8145 -0.0106 0.1940 0.036 Uiso 1 1 calc R
O2 O 0.9969(3) 0.2060(5) 0.4459(3) 0.0332(8) Uani 1 1 d .
N2 N 1.1539(3) 0.1788(7) 0.1879(3) 0.0314(10) Uani 1 1 d .
H20A H 1.0977 0.3015 0.1660 0.038 Uiso 1 1 calc R
C3 C 0.8717(4) 0.2116(7) 0.4653(4) 0.0287(11) Uani 1 1 d .
C2 C 1.1861(4) 0.0548(9) 0.0684(4) 0.0387(13) Uani 1 1 d .
H2A H 1.1477 0.1448 -0.0056 0.046 Uiso 1 1 calc R
S1 S 1.40682(14) 0.3120(3) 0.13669(16) 0.0657(5) Uani 1 1 d .
O4 O 1.1346(4) -0.2882(8) -0.0466(3) 0.0704(13) Uani 1 1 d .
O3 O 1.0781(3) -0.2800(6) 0.1601(3) 0.0437(9) Uani 1 1 d .
C7 C 1.1274(5) -0.1925(10) 0.0596(5) 0.0442(14) Uani 1 1 d .
C5 C 1.2813(5) 0.2719(11) 0.2555(5) 0.0487(15) Uani 1 1 d .
H5A H 1.3155 0.1628 0.3214 0.058 Uiso 1 1 calc R
H5B H 1.2623 0.4198 0.2968 0.058 Uiso 1 1 calc R
C4 C 1.3429(4) 0.0477(11) 0.0614(5) 0.0559(18) Uani 1 1 d .
H4A H 1.3680 0.0405 -0.0278 0.067 Uiso 1 1 calc R
H4B H 1.3807 -0.0881 0.1069 0.067 Uiso 1 1 calc R
O1 O 0.8213(3) 0.3009(6) 0.5642(3) 0.0365(8) Uani 1 1 d .
C9 C 0.7705(4) 0.1143(8) 0.3612(4) 0.0329(12) Uani 1 1 d .
H9A H 0.7412 0.2468 0.3063 0.039 Uiso 1 1 calc R
C8 C 0.6400(5) 0.0103(11) 0.4133(5) 0.061(2) Uani 1 1 d .
H8A H 0.5655 0.1230 0.4057 0.073 Uiso 1 1 calc R
H8B H 0.6558 -0.0310 0.5037 0.073 Uiso 1 1 calc R
C10 C 0.7776(5) -0.2861(9) 0.2967(5) 0.0473(15) Uani 1 1 d .
H10A H 0.8221 -0.3602 0.3722 0.057 Uiso 1 1 calc R
H10B H 0.7906 -0.3844 0.2220 0.057 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'
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
O1 Zn1 O3 95.72(13) 2_746 .
O1 Zn1 N2 111.30(13) 2_746 .
O3 Zn1 N2 83.59(14) . .
O1 Zn1 N1 131.47(13) 2_746 .
O3 Zn1 N1 93.27(14) . .
N2 Zn1 N1 117.08(14) . .
O1 Zn1 O2 89.84(12) 2_746 .
O3 Zn1 O2 173.40(12) . .
N2 Zn1 O2 97.74(13) . .
N1 Zn1 O2 80.35(13) . .
C8 S2 C10 88.4(2) . .
C9 N1 C10 109.0(3) . .
C9 N1 Zn1 111.6(3) . .
C10 N1 Zn1 113.5(3) . .
C9 N1 H10C 107.5 . .
C10 N1 H10C 107.5 . .
Zn1 N1 H10C 107.5 . .
C3 O2 Zn1 113.8(3) . .
C2 N2 C5 110.9(3) . .
C2 N2 Zn1 109.3(3) . .
C5 N2 Zn1 111.6(3) . .
C2 N2 H20A 108.3 . .
C5 N2 H20A 108.3 . .
Zn1 N2 H20A 108.3 . .
O2 C3 O1 124.5(4) . .
O2 C3 C9 118.4(4) . .
O1 C3 C9 117.0(4) . .
N2 C2 C7 113.5(4) . .
N2 C2 C4 108.1(4) . .
C7 C2 C4 110.1(4) . .
N2 C2 H2A 108.3 . .
C7 C2 H2A 108.3 . .
C4 C2 H2A 108.3 . .
C4 S1 C5 87.6(2) . .
C7 O3 Zn1 114.3(3) . .
O4 C7 O3 126.7(5) . .
O4 C7 C2 115.1(5) . .
O3 C7 C2 118.2(4) . .
N2 C5 S1 107.7(3) . .
N2 C5 H5A 110.2 . .
S1 C5 H5A 110.2 . .
N2 C5 H5B 110.2 . .
S1 C5 H5B 110.2 . .
H5A C5 H5B 108.5 . .
C2 C4 S1 106.2(4) . .
C2 C4 H4A 110.5 . .
S1 C4 H4A 110.5 . .
C2 C4 H4B 110.5 . .
S1 C4 H4B 110.5 . .
H4A C4 H4B 108.7 . .
C3 O1 Zn1 118.1(3) . 2_756
N1 C9 C3 111.8(3) . .
N1 C9 C8 110.8(4) . .
C3 C9 C8 114.2(4) . .
N1 C9 H9A 106.5 . .
C3 C9 H9A 106.5 . .
C8 C9 H9A 106.5 . .
C9 C8 S2 107.5(3) . .
C9 C8 H8A 110.2 . .
S2 C8 H8A 110.2 . .
C9 C8 H8B 110.2 . .
S2 C8 H8B 110.2 . .
H8A C8 H8B 108.5 . .
N1 C10 S2 107.0(3) . .
N1 C10 H10A 110.3 . .
S2 C10 H10A 110.3 . .
N1 C10 H10B 110.3 . .
S2 C10 H10B 110.3 . .
H10A C10 H10B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.004(3) 2_746
Zn1 O3 2.046(3) .
Zn1 N2 2.059(4) .
Zn1 N1 2.083(3) .
Zn1 O2 2.130(3) .
S2 C8 1.797(6) .
S2 C10 1.805(5) .
N1 C9 1.465(6) .
N1 C10 1.468(6) .
N1 H10C 0.9100 .
O2 C3 1.246(5) .
N2 C2 1.475(5) .
N2 C5 1.488(6) .
N2 H20A 0.9100 .
C3 O1 1.268(5) .
C3 C9 1.524(6) .
C2 C7 1.526(7) .
C2 C4 1.532(6) .
C2 H2A 0.9800 .
S1 C4 1.796(6) .
S1 C5 1.796(5) .
O4 C7 1.235(6) .
O3 C7 1.272(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
O1 Zn1 2.004(3) 2_756
C9 C8 1.529(6) .
C9 H9A 0.9800 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
