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#$Date: 2016-03-26 03:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180197 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/93/7109355.cif $
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#
# 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_7109355
loop_
_publ_author_name
'Tanay Kundu'
'Subash C. Sahoo'
'Subhadeep Saha'
'Rahul Banerjee'
_publ_section_title
;
 Salt metathesis in three dimensional metal-organic frameworks (MOFs) with
 unprecedented hydrolytic regenerability
;
_journal_name_full               Chem.Commun.
_journal_page_first              5262
_journal_paper_doi               10.1039/c3cc41842a
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C9 H15 Cl N2 O2 Zn, 2H2(O)'
_chemical_formula_sum            'C9 H15 Cl N2 O4 Zn'
_chemical_formula_weight         316.07
_chemical_name_common            AlaZnCl
_chemical_name_systematic
;
?
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_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                   17.4587(2)
_cell_length_b                   17.4587(2)
_cell_length_c                   10.24475(14)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.14
_cell_volume                     2704.31(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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.944
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19898
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             948.0
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0420
_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)+(0.0774P)²+1.9858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                4251
_reflns_number_total             4382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41842a.txt
_cod_data_source_block           AlaZnCl
_cod_original_sg_symbol_H-M      P61
_cod_database_code               7109355
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 0.54190(3) 0.07503(2) 0.15431(4) 0.01997(12) Uani 1 1 d .
Cl1 Cl 0.68751(7) 0.12589(8) 0.17027(15) 0.0515(3) Uani 1 1 d .
N1 N 0.45120(19) -0.05763(18) 0.1229(3) 0.0210(6) Uani 1 1 d .
H1 H 0.4645 -0.0741 0.0458 0.025 Uiso 1 1 calc R
O1 O 0.50886(17) 0.02240(14) 0.3512(2) 0.0231(5) Uani 1 1 d .
N2 N 0.5031(2) 0.16469(18) 0.1989(3) 0.0251(6) Uani 1 1 d .
C9 C 0.5349(4) -0.1280(3) 0.1978(4) 0.0406(10) Uani 1 1 d .
H9A H 0.5214 -0.1634 0.1203 0.061 Uiso 1 1 calc R
H9B H 0.5422 -0.1590 0.2699 0.061 Uiso 1 1 calc R
H9C H 0.5887 -0.0729 0.1847 0.061 Uiso 1 1 calc R
C7 C 0.4595(3) -0.1101(2) 0.2270(3) 0.0242(7) Uani 1 1 d .
H7 H 0.4041 -0.1666 0.2340 0.029 Uiso 1 1 calc R
C4 C 0.4210(3) 0.2147(3) 0.3237(4) 0.0330(8) Uani 1 1 d .
H4 H 0.3810 0.2043 0.3906 0.040 Uiso 1 1 calc R
C5 C 0.4469(3) 0.1538(2) 0.2965(4) 0.0300(8) Uani 1 1 d .
H5 H 0.4247 0.1031 0.3475 0.036 Uiso 1 1 calc R
C8 C 0.4770(2) -0.0601(2) 0.3558(3) 0.0205(6) Uani 1 1 d .
C3 C 0.4552(3) 0.2920(3) 0.2504(4) 0.0285(8) Uani 1 1 d .
C2 C 0.5148(3) 0.3039(2) 0.1496(4) 0.0380(9) Uani 1 1 d .
H2 H 0.5394 0.3548 0.0987 0.046 Uiso 1 1 calc R
C1 C 0.5361(3) 0.2391(2) 0.1276(4) 0.0358(9) Uani 1 1 d .
H1A H 0.5751 0.2471 0.0602 0.043 Uiso 1 1 calc R
O2 O 0.4608(2) -0.10549(17) 0.4580(2) 0.0324(7) Uani 1 1 d .
C6 C 0.3624(2) -0.0685(2) 0.1122(4) 0.0274(7) Uani 1 1 d .
H6A H 0.3624 -0.0306 0.0429 0.033 Uiso 1 1 calc R
H6B H 0.3480 -0.0497 0.1931 0.033 Uiso 1 1 calc R
O3 O 0.2801(5) -0.0526(4) 0.4105(5) 0.0990(19) Uani 1 1 d .
O4 O 0.2495(19) 0.060(2) 0.022(2) 0.444(17) 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'
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'
Cl Cl 0.1484 0.1585 '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
N2 Zn1 N1 121.97(13) . .
N2 Zn1 O2 87.84(11) . 4_654
N1 Zn1 O2 91.90(11) . 4_654
N2 Zn1 O1 89.81(10) . .
N1 Zn1 O1 77.22(10) . .
O2 Zn1 O1 165.47(11) 4_654 .
N2 Zn1 Cl1 115.13(10) . .
N1 Zn1 Cl1 122.34(10) . .
O2 Zn1 Cl1 97.75(10) 4_654 .
O1 Zn1 Cl1 96.23(8) . .
C7 N1 C6 113.8(3) . .
C7 N1 Zn1 109.1(2) . .
C6 N1 Zn1 108.8(2) . .
C7 N1 H1 108.3 . .
C6 N1 H1 108.3 . .
Zn1 N1 H1 108.3 . .
C8 O1 Zn1 113.0(2) . .
C1 N2 C5 118.0(3) . .
C1 N2 Zn1 118.2(3) . .
C5 N2 Zn1 123.7(2) . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N1 C7 C8 109.0(3) . .
N1 C7 C9 110.6(3) . .
C8 C7 C9 109.9(3) . .
N1 C7 H7 109.1 . .
C8 C7 H7 109.1 . .
C9 C7 H7 109.1 . .
C5 C4 C3 119.5(4) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N2 C5 C4 122.7(3) . .
N2 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
O2 C8 O1 125.8(3) . .
O2 C8 C7 116.2(3) . .
O1 C8 C7 118.0(3) . .
C4 C3 C2 117.9(3) . .
C4 C3 C6 121.6(4) . 2
C2 C3 C6 120.5(3) . 2
C1 C2 C3 118.9(3) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
N2 C1 C2 123.0(4) . .
N2 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C8 O2 Zn1 132.0(2) . 4_655
N1 C6 C3 112.5(3) . 6_554
N1 C6 H6A 109.1 . .
C3 C6 H6A 109.1 6_554 .
N1 C6 H6B 109.1 . .
C3 C6 H6B 109.1 6_554 .
H6A C6 H6B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.044(3) .
Zn1 N1 2.075(3) .
Zn1 O2 2.087(3) 4_654
Zn1 O1 2.171(2) .
Zn1 Cl1 2.2407(12) .
N1 C7 1.460(4) .
N1 C6 1.469(5) .
N1 H1 0.9100 .
O1 C8 1.259(4) .
N2 C1 1.343(4) .
N2 C5 1.346(5) .
C9 C7 1.527(6) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C7 C8 1.527(4) .
C7 H7 0.9800 .
C4 C5 1.377(5) .
C4 C3 1.391(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C8 O2 1.257(4) .
C3 C2 1.405(6) .
C3 C6 1.516(5) 2
C2 C1 1.376(5) .
C2 H2 0.9300 .
C1 H1A 0.9300 .
O2 Zn1 2.087(3) 4_655
C6 C3 1.516(5) 6_554
C6 H6A 0.9700 .
C6 H6B 0.9700 .
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 N1 C7 -113.4(2) . .
O2 Zn1 N1 C7 157.9(2) 4_654 .
O1 Zn1 N1 C7 -31.8(2) . .
Cl1 Zn1 N1 C7 57.5(3) . .
N2 Zn1 N1 C6 11.3(3) . .
O2 Zn1 N1 C6 -77.4(2) 4_654 .
O1 Zn1 N1 C6 92.9(2) . .
Cl1 Zn1 N1 C6 -177.79(19) . .
N2 Zn1 O1 C8 143.8(3) . .
N1 Zn1 O1 C8 20.9(3) . .
O2 Zn1 O1 C8 63.2(5) 4_654 .
Cl1 Zn1 O1 C8 -100.9(2) . .
N1 Zn1 N2 C1 -128.3(3) . .
O2 Zn1 N2 C1 -37.4(3) 4_654 .
O1 Zn1 N2 C1 157.0(3) . .
Cl1 Zn1 N2 C1 60.2(3) . .
N1 Zn1 N2 C5 52.2(4) . .
O2 Zn1 N2 C5 143.1(3) 4_654 .
O1 Zn1 N2 C5 -22.5(3) . .
Cl1 Zn1 N2 C5 -119.3(3) . .
C6 N1 C7 C8 -83.6(4) . .
Zn1 N1 C7 C8 38.2(3) . .
C6 N1 C7 C9 155.5(3) . .
Zn1 N1 C7 C9 -82.8(3) . .
C1 N2 C5 C4 1.3(6) . .
Zn1 N2 C5 C4 -179.2(3) . .
C3 C4 C5 N2 -1.5(7) . .
Zn1 O1 C8 O2 172.4(3) . .
Zn1 O1 C8 C7 -5.0(4) . .
N1 C7 C8 O2 160.3(3) . .
C9 C7 C8 O2 -78.4(4) . .
N1 C7 C8 O1 -22.1(5) . .
C9 C7 C8 O1 99.3(4) . .
C5 C4 C3 C2 0.6(6) . .
C5 C4 C3 C6 -178.2(4) . 2
C4 C3 C2 C1 0.4(6) . .
C6 C3 C2 C1 179.3(4) 2 .
C5 N2 C1 C2 -0.2(7) . .
Zn1 N2 C1 C2 -179.7(4) . .
C3 C2 C1 N2 -0.7(7) . .
O1 C8 O2 Zn1 10.9(6) . 4_655
C7 C8 O2 Zn1 -171.6(3) . 4_655
C7 N1 C6 C3 -60.3(4) . 6_554
Zn1 N1 C6 C3 177.8(2) . 6_554
