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#$Date: 2016-03-21 18:33:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178816 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/70/4107065.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_4107065
loop_
_publ_author_name
'Subash Chandra Sahoo'
'Tanay Kundu'
'Rahul Banerjee'
_publ_contact_author_address
;Dr. rahul Banerjee
Physical Chemistry Division
National Chemical Laboratory pune
maharashtra-411008
;
_publ_contact_author_email       r.banerjee@ncl.res.in
_publ_contact_author_fax         09125902636
_publ_contact_author_name        'Dr. rahul Banerjee'
_publ_contact_author_phone       091202902535
_publ_section_title
;
 Helical Water Chain Mediated Proton Conductivity in Homochiral
 Metal-Organic Frameworks with Unprecedented Zeolitic unh-Topology
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17950
_journal_page_last               17958
_journal_paper_doi               10.1021/ja2078637
_journal_volume                  133
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C11 H15 Cl N2 O2 Zn, 2(O)'
_chemical_formula_sum            'C11 H15 Cl N2 O4 Zn'
_chemical_formula_weight         340.09
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      169
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.691(2)
_cell_length_b                   17.691(2)
_cell_length_c                   10.5617(12)
_cell_measurement_reflns_used    6927
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      2.30
_cell_volume                     2862.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33128
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.33
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       rod
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.243
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(14)
_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     175
_refine_ls_number_reflns         4581
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0384
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                4302
_reflns_number_total             4581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2078637_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4107065
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'
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 0.45961(2) 0.53061(2) 0.11764(4) 0.02908(11) Uani 1 1 d .
Cl1 Cl 0.54491(9) 0.67598(7) 0.11882(12) 0.0697(3) Uani 1 1 d .
O1 O 0.48509(14) 0.51151(15) 0.3120(2) 0.0354(5) Uani 1 1 d .
O2 O 0.43361(18) 0.52753(19) -0.0765(2) 0.0455(6) Uani 1 1 d .
N2 N 0.32994(18) 0.4848(2) 0.1558(2) 0.0370(6) Uani 1 1 d .
N1 N 0.49753(16) 0.43686(15) 0.0968(2) 0.0273(4) Uani 1 1 d .
H2A H 0.5311 0.4499 0.0260 0.033 Uiso 1 1 calc R
C10 C 0.2822(2) 0.5029(3) 0.0742(3) 0.0509(9) Uani 1 1 d .
H1 H 0.3078 0.5321 -0.0007 0.061 Uiso 1 1 calc R
C9 C 0.2907(2) 0.4413(2) 0.2613(3) 0.0425(7) Uani 1 1 d .
H2 H 0.3227 0.4275 0.3170 0.051 Uiso 1 1 calc R
C8 C 0.2057(2) 0.4158(2) 0.2924(3) 0.0438(7) Uani 1 1 d .
H1A H 0.1814 0.3855 0.3672 0.053 Uiso 1 1 calc R
C7 C 0.1565(2) 0.4356(2) 0.2113(3) 0.0380(6) Uani 1 1 d .
C11 C 0.1966(2) 0.4795(3) 0.0987(3) 0.0552(10) Uani 1 1 d .
H5 H 0.1655 0.4928 0.0406 0.066 Uiso 1 1 calc R
C6 C 0.4167(2) 0.3509(2) 0.0770(3) 0.0369(6) Uani 1 1 d .
H11A H 0.3829 0.3564 0.0092 0.044 Uiso 1 1 calc R
H11B H 0.3816 0.3351 0.1534 0.044 Uiso 1 1 calc R
C5 C 0.53190(18) 0.47780(19) 0.3231(3) 0.0282(5) Uani 1 1 d .
C4 C 0.54949(18) 0.4361(2) 0.2062(3) 0.0295(5) Uani 1 1 d .
H13 H 0.5294 0.3750 0.2269 0.035 Uiso 1 1 calc R
C2 C 0.6474(2) 0.4804(3) 0.1800(3) 0.0411(7) Uani 1 1 d .
H19 H 0.6756 0.4810 0.2602 0.049 Uiso 1 1 calc R
C3 C 0.6858(3) 0.5741(3) 0.1390(5) 0.0643(11) Uani 1 1 d .
H28A H 0.7458 0.5969 0.1155 0.096 Uiso 1 1 calc R
H28B H 0.6824 0.6078 0.2076 0.096 Uiso 1 1 calc R
H28C H 0.6538 0.5772 0.0677 0.096 Uiso 1 1 calc R
C1 C 0.6707(3) 0.4297(4) 0.0845(4) 0.0644(12) Uani 1 1 d .
H29A H 0.6476 0.4310 0.0028 0.097 Uiso 1 1 calc R
H29B H 0.6461 0.3702 0.1121 0.097 Uiso 1 1 calc R
H29C H 0.7330 0.4561 0.0790 0.097 Uiso 1 1 calc R
O3 O 0.3259(7) 0.2705(6) 0.3866(7) 0.177(3) Uani 1 1 d .
O4 O 0.1533(15) 0.2143(8) 0.518(2) 0.399(16) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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'
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
N2 Zn1 N1 116.49(11) . .
N2 Zn1 O2 89.69(10) . .
N1 Zn1 O2 91.72(9) . .
N2 Zn1 O1 91.77(9) . .
N1 Zn1 O1 78.52(8) . .
O2 Zn1 O1 169.71(9) . .
N2 Zn1 Cl1 115.48(9) . .
N1 Zn1 Cl1 127.83(8) . .
O2 Zn1 Cl1 92.78(9) . .
O1 Zn1 Cl1 95.78(7) . .
C5 O1 Zn1 113.90(18) . .
C5 O2 Zn1 136.3(2) 4_664 .
C9 N2 C10 117.5(3) . .
C9 N2 Zn1 123.2(2) . .
C10 N2 Zn1 119.2(2) . .
C4 N1 C6 112.5(2) . .
C4 N1 Zn1 111.85(16) . .
C6 N1 Zn1 107.43(16) . .
C4 N1 H2A 108.3 . .
C6 N1 H2A 108.3 . .
Zn1 N1 H2A 108.3 . .
N2 C10 C11 122.1(3) . .
N2 C10 H1 119.0 . .
C11 C10 H1 119.0 . .
N2 C9 C8 123.9(3) . .
N2 C9 H2 118.1 . .
C8 C9 H2 118.1 . .
C9 C8 C7 119.4(3) . .
C9 C8 H1A 120.3 . .
C7 C8 H1A 120.3 . .
C8 C7 C11 117.2(3) . .
C8 C7 C6 122.5(3) . 2
C11 C7 C6 120.2(3) . 2
C10 C11 C7 120.0(3) . .
C10 C11 H5 120.0 . .
C7 C11 H5 120.0 . .
N1 C6 C7 112.8(2) . 6_554
N1 C6 H11A 109.0 . .
C7 C6 H11A 109.0 6_554 .
N1 C6 H11B 109.0 . .
C7 C6 H11B 109.0 6_554 .
H11A C6 H11B 107.8 . .
O1 C5 O2 125.7(3) . 4_665
O1 C5 C4 119.5(3) . .
O2 C5 C4 114.8(2) 4_665 .
N1 C4 C2 113.8(2) . .
N1 C4 C5 110.2(2) . .
C2 C4 C5 110.3(2) . .
N1 C4 H13 107.4 . .
C2 C4 H13 107.4 . .
C5 C4 H13 107.4 . .
C3 C2 C4 112.8(3) . .
C3 C2 C1 110.4(3) . .
C4 C2 C1 112.7(3) . .
C3 C2 H19 106.8 . .
C4 C2 H19 106.8 . .
C1 C2 H19 106.8 . .
C2 C3 H28A 109.5 . .
C2 C3 H28B 109.5 . .
H28A C3 H28B 109.5 . .
C2 C3 H28C 109.5 . .
H28A C3 H28C 109.5 . .
H28B C3 H28C 109.5 . .
C2 C1 H29A 109.5 . .
C2 C1 H29B 109.5 . .
H29A C1 H29B 109.5 . .
C2 C1 H29C 109.5 . .
H29A C1 H29C 109.5 . .
H29B C1 H29C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.055(3) .
Zn1 N1 2.088(2) .
Zn1 O2 2.096(2) .
Zn1 O1 2.164(2) .
Zn1 Cl1 2.2384(12) .
O1 C5 1.245(4) .
O2 C5 1.251(4) 4_664
N2 C9 1.334(4) .
N2 C10 1.353(4) .
N1 C4 1.480(3) .
N1 C6 1.492(4) .
N1 H2A 0.9100 .
C10 C11 1.378(5) .
C10 H1 0.9300 .
C9 C8 1.377(4) .
C9 H2 0.9300 .
C8 C7 1.385(4) .
C8 H1A 0.9300 .
C7 C11 1.404(5) .
C7 C6 1.506(4) 2
C11 H5 0.9300 .
C6 C7 1.506(4) 6_554
C6 H11A 0.9700 .
C6 H11B 0.9700 .
C5 O2 1.250(4) 4_665
C5 C4 1.547(4) .
C4 C2 1.528(4) .
C4 H13 0.9800 .
C2 C3 1.506(6) .
C2 C1 1.537(5) .
C2 H19 0.9800 .
C3 H28A 0.9600 .
C3 H28B 0.9600 .
C3 H28C 0.9600 .
C1 H29A 0.9600 .
C1 H29B 0.9600 .
C1 H29C 0.9600 .
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_4
N2 Zn1 O1 C5 136.1(2) . .
N1 Zn1 O1 C5 19.5(2) . .
O2 Zn1 O1 C5 38.1(6) . .
Cl1 Zn1 O1 C5 -108.0(2) . .
N2 Zn1 O2 C5 -156.0(3) . 4_664
N1 Zn1 O2 C5 -39.5(3) . 4_664
O1 Zn1 O2 C5 -57.8(7) . 4_664
Cl1 Zn1 O2 C5 88.5(3) . 4_664
N1 Zn1 N2 C9 63.6(3) . .
O2 Zn1 N2 C9 155.3(3) . .
O1 Zn1 N2 C9 -14.5(3) . .
Cl1 Zn1 N2 C9 -111.7(3) . .
N1 Zn1 N2 C10 -120.0(3) . .
O2 Zn1 N2 C10 -28.2(3) . .
O1 Zn1 N2 C10 162.0(3) . .
Cl1 Zn1 N2 C10 64.7(3) . .
N2 Zn1 N1 C4 -107.7(2) . .
O2 Zn1 N1 C4 161.8(2) . .
O1 Zn1 N1 C4 -21.52(19) . .
Cl1 Zn1 N1 C4 66.9(2) . .
N2 Zn1 N1 C6 16.2(2) . .
O2 Zn1 N1 C6 -74.26(19) . .
O1 Zn1 N1 C6 102.46(19) . .
Cl1 Zn1 N1 C6 -169.12(15) . .
C9 N2 C10 C11 1.3(6) . .
Zn1 N2 C10 C11 -175.3(4) . .
C10 N2 C9 C8 -1.4(6) . .
Zn1 N2 C9 C8 175.1(3) . .
N2 C9 C8 C7 -0.1(6) . .
C9 C8 C7 C11 1.6(5) . .
C9 C8 C7 C6 -174.7(3) . 2
N2 C10 C11 C7 0.1(7) . .
C8 C7 C11 C10 -1.6(6) . .
C6 C7 C11 C10 174.8(4) 2 .
C4 N1 C6 C7 -63.5(3) . 6_554
Zn1 N1 C6 C7 172.9(2) . 6_554
Zn1 O1 C5 O2 168.4(3) . 4_665
Zn1 O1 C5 C4 -13.0(3) . .
C6 N1 C4 C2 135.8(3) . .
Zn1 N1 C4 C2 -103.2(2) . .
C6 N1 C4 C5 -99.7(3) . .
Zn1 N1 C4 C5 21.3(3) . .
O1 C5 C4 N1 -5.4(4) . .
O2 C5 C4 N1 173.3(3) 4_665 .
O1 C5 C4 C2 121.1(3) . .
O2 C5 C4 C2 -60.1(3) 4_665 .
N1 C4 C2 C3 57.7(4) . .
C5 C4 C2 C3 -66.7(4) . .
N1 C4 C2 C1 -68.2(4) . .
C5 C4 C2 C1 167.4(3) . .
