#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:25:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179245 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/65/4316573.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_4316573
loop_
_publ_author_name
'Xiaoliang Zhao'
'Haiyan He'
'Fangna Dai'
'Daofeng Sun'
'Yanxiong Ke'
_publ_section_title
;
 Supramolecular Isomerism in Honeycomb Metal-Organic Frameworks Driven by
 CH...π Interactions: Homochiral Crystallization from an Achiral Ligand
 through Chiral Inducement
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8650
_journal_page_last               8652
_journal_paper_doi               10.1021/ic100603g
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'(C30 H25 O8 Zn2), (N O3), 6(H2 O), (C5 H11 N O)'
_chemical_formula_sum            'C35 H48 N2 O18 Zn2'
_chemical_formula_weight         915.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                   16.841(6)
_cell_length_b                   27.981(10)
_cell_length_c                   10.298(4)
_cell_measurement_reflns_used    816
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.23
_cell_measurement_theta_min      2.52
_cell_volume                     4853(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT+ (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6874
_diffrn_reflns_theta_full        19.47
_diffrn_reflns_theta_max         19.47
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.9051
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1181
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0945
_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)+(0.1842P)²+24.5250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2576
_refine_ls_wR_factor_ref         0.2766
_reflns_number_gt                912
_reflns_number_total             1181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100603g_si_002.cif
_cod_data_source_block           alpha1
_cod_database_code               4316573
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, 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'
'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, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -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
Zn1 Zn 0.0000 0.17586(6) 0.07789(17) 0.0699(11) Uani 1 2 d S . .
O1 O 0.0991(7) 0.1489(5) 0.1469(17) 0.203(6) Uani 1 1 d . . .
O2 O 0.5000 -0.2575(5) 0.1451(17) 0.128(5) Uani 1 2 d S . .
C1 C 0.1255(12) 0.1410(8) 0.2500 0.114(8) Uani 1 2 d SDU . .
C2 C 0.2058(9) 0.1164(5) 0.2500 0.090(6) Uani 1 2 d SD . .
C3 C 0.2429(7) 0.1048(5) 0.1341(14) 0.101(4) Uani 1 1 d D . .
H3A H 0.2193 0.1128 0.0553 0.121 Uiso 1 1 calc R . .
C4 C 0.3148(6) 0.0815(4) 0.1359(10) 0.082(3) Uani 1 1 d D . .
H4A H 0.3388 0.0737 0.0574 0.098 Uiso 1 1 calc R . .
C5 C 0.3526(9) 0.0693(5) 0.2500 0.063(4) Uani 1 2 d SD . .
C6 C 0.5000 0.0697(7) 0.2500 0.065(6) Uani 1 4 d S . .
C7 C 0.4293(8) 0.0441(5) 0.2500 0.058(4) Uani 1 2 d S . .
C8 C 0.4281(8) -0.0056(6) 0.2500 0.071(4) Uani 1 2 d S . .
C9 C 0.5000 -0.0318(7) 0.2500 0.060(6) Uani 1 4 d S . .
C10 C 0.5000 0.1230(7) 0.2500 0.079(7) Uani 1 4 d S . .
H10A H 0.5396 0.1345 0.3095 0.119 Uiso 0.25 1 d PR . .
H10B H 0.4487 0.1345 0.2763 0.119 Uiso 0.25 1 d PR . .
H10C H 0.5117 0.1345 0.1642 0.119 Uiso 0.25 1 d PR . .
C11 C 0.3488(8) -0.0331(5) 0.2500 0.086(5) Uani 1 2 d S . .
H11A H 0.3059 -0.0105 0.2500 0.104 Uiso 1 2 d SR . .
H11B H 0.3454 -0.0528 0.1739 0.104 Uiso 1 1 d R . .
C12 C 0.5000 -0.0831(8) 0.2500 0.075(6) Uani 1 4 d SD . .
C13 C 0.5000 -0.1096(6) 0.1363(15) 0.085(5) Uani 1 2 d SD . .
H13A H 0.5000 -0.0934 0.0576 0.102 Uiso 1 2 calc SR . .
C14 C 0.5000 -0.1573(6) 0.135(2) 0.087(5) Uani 1 2 d S . .
H14A H 0.5000 -0.1731 0.0550 0.104 Uiso 1 2 calc SR . .
C15 C 0.5000 -0.1844(7) 0.2500 0.086(8) Uani 1 4 d SD . .
C16 C 0.5000 -0.2382(8) 0.2500 0.091(8) Uani 1 4 d SD . .
O3 O 0.0000 0.1722(13) -0.115(3) 0.33(2) Uani 1 2 d S . .
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
O1 Zn1 O1 116.3(10) 11 . ?
O1 Zn1 O3 110.0(7) 11 . ?
O1 Zn1 O3 110.0(7) . . ?
O1 Zn1 O2 103.6(5) 11 5_455 ?
O1 Zn1 O2 103.6(5) . 5_455 ?
O3 Zn1 O2 113.3(12) . 5_455 ?
C1 O1 Zn1 136.3(16) . . ?
C16 O2 Zn1 136.8(15) . 5_545 ?
O1 C1 O1 130(2) . 10_556 ?
O1 C1 C2 115.1(12) . . ?
O1 C1 C2 115.1(12) 10_556 . ?
C3 C2 C3 119.0(14) 10_556 . ?
C3 C2 C1 120.5(7) 10_556 . ?
C3 C2 C1 120.5(7) . . ?
C4 C3 C2 119.7(12) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 122.4(12) . . ?
C3 C4 H4A 118.8 . . ?
C5 C4 H4A 118.8 . . ?
C4 C5 C4 116.8(13) . 10_556 ?
C4 C5 C7 121.6(7) . . ?
C4 C5 C7 121.6(7) 10_556 . ?
C7 C6 C7 117.9(17) . 11_655 ?
C7 C6 C10 121.0(9) . . ?
C7 C6 C10 121.0(9) 11_655 . ?
C6 C7 C8 121.8(13) . . ?
C6 C7 C5 120.3(13) . . ?
C8 C7 C5 117.9(12) . . ?
C7 C8 C9 120.4(14) . . ?
C7 C8 C11 120.7(13) . . ?
C9 C8 C11 118.9(13) . . ?
C8 C9 C8 117.6(18) 11_655 . ?
C8 C9 C12 121.2(9) 11_655 . ?
C8 C9 C12 121.2(9) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.0 . . ?
C8 C11 H11B 109.7 . . ?
H11A C11 H11B 109.5 . . ?
C13 C12 C13 115(2) . 10_556 ?
C13 C12 C9 122.3(10) . . ?
C13 C12 C9 122.3(10) 10_556 . ?
C14 C13 C12 123.1(19) . . ?
C14 C13 H13A 118.4 . . ?
C12 C13 H13A 118.4 . . ?
C13 C14 C15 121.7(18) . . ?
C13 C14 H14A 119.1 . . ?
C15 C14 H14A 119.1 . . ?
C14 C15 C14 114.9(19) 10_556 . ?
C14 C15 C16 122.5(10) 10_556 . ?
C14 C15 C16 122.5(10) . . ?
O2 C16 O2 127(2) . 10_556 ?
O2 C16 C15 116.5(12) . . ?
O2 C16 C15 116.5(12) 10_556 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.964(11) . ?
Zn1 O3 1.98(3) . ?
Zn1 O2 1.990(14) 5_455 ?
O1 C1 1.172(15) . ?
O2 C16 1.208(16) . ?
C1 O1 1.172(15) 10_556 ?
C1 C2 1.518(17) . ?
C2 C3 1.386(14) 10_556 ?
C2 C3 1.386(14) . ?
C3 C4 1.375(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(8) . ?
C4 H4A 0.9300 . ?
C5 C4 1.380(8) 10_556 ?
C5 C7 1.471(19) . ?
C6 C7 1.390(16) . ?
C6 C7 1.390(16) 11_655 ?
C6 C10 1.49(3) . ?
C7 C8 1.39(2) . ?
C8 C9 1.415(17) . ?
C8 C11 1.54(2) . ?
C9 C8 1.415(17) 11_655 ?
C9 C12 1.44(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9602 . ?
C11 H11B 0.9596 . ?
C12 C13 1.39(2) . ?
C13 C14 1.33(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.41(2) . ?
C14 H14A 0.9300 . ?
C15 C14 1.41(2) 10_556 ?
C15 C16 1.506(18) . ?
C16 O2 1.208(16) 10_556 ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Zn1 O1 C1 -50(3) 11 . . . ?
O3 Zn1 O1 C1 -176(3) . . . . ?
O2 Zn1 O1 C1 63(3) 5_455 . . . ?
Zn1 O1 C1 O1 -3(5) . . . 10_556 ?
Zn1 O1 C1 C2 176.6(13) . . . . ?
O1 C1 C2 C3 -179(2) . . . 10_556 ?
O1 C1 C2 C3 0(3) 10_556 . . 10_556 ?
O1 C1 C2 C3 0(3) . . . . ?
O1 C1 C2 C3 179(2) 10_556 . . . ?
C3 C2 C3 C4 1(3) 10_556 . . . ?
C1 C2 C3 C4 -178.5(14) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C4 0(2) . . . 10_556 ?
C3 C4 C5 C7 179.6(12) . . . . ?
C7 C6 C7 C8 0.0 11_655 . . . ?
C10 C6 C7 C8 180.0 . . . . ?
C7 C6 C7 C5 180.0 11_655 . . . ?
C10 C6 C7 C5 0.0 . . . . ?
C4 C5 C7 C6 90.3(12) . . . . ?
C4 C5 C7 C6 -90.3(12) 10_556 . . . ?
C4 C5 C7 C8 -89.7(12) . . . . ?
C4 C5 C7 C8 89.7(12) 10_556 . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C5 C7 C8 C9 180.0 . . . . ?
C6 C7 C8 C11 180.0 . . . . ?
C5 C7 C8 C11 0.0 . . . . ?
C7 C8 C9 C8 0.0 . . . 11_655 ?
C11 C8 C9 C8 180.0 . . . 11_655 ?
C7 C8 C9 C12 180.0 . . . . ?
C11 C8 C9 C12 0.0 . . . . ?
C8 C9 C12 C13 -90.0 11_655 . . . ?
C8 C9 C12 C13 90.0 . . . . ?
C8 C9 C12 C13 90.0 11_655 . . 10_556 ?
C8 C9 C12 C13 -90.0 . . . 10_556 ?
C13 C12 C13 C14 0.0 10_556 . . . ?
C9 C12 C13 C14 180.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C14 0.000(1) . . . 10_556 ?
C13 C14 C15 C16 180.0 . . . . ?
Zn1 O2 C16 O2 0.000(4) 5_545 . . 10_556 ?
Zn1 O2 C16 C15 180.000(2) 5_545 . . . ?
C14 C15 C16 O2 180.000(2) 10_556 . . . ?
C14 C15 C16 O2 0.000(2) . . . . ?
C14 C15 C16 O2 0.000(1) 10_556 . . 10_556 ?
C14 C15 C16 O2 180.000(1) . . . 10_556 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 0.005 -0.017 2527 626 ' '
