#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:00:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180367 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/36/7203636.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_7203636
loop_
_publ_author_name
'Kumar, D. Krishna'
'Das, Amitava'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Hydrogen-bonded microporous network, helix and 1-D zigzag chains in
 MOFs of Zn(ii): studying the effects of ligating topologies, hydrogen
 bonding backbone and counter-anions
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              805
_journal_paper_doi               10.1039/b612163m
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C30 H34 N8 O11 Zn2'
_chemical_formula_weight         813.4
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 96.3070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7579(7)
_cell_length_b                   16.5516(11)
_cell_length_c                   19.2846(13)
_cell_measurement_temperature    100(2)
_cell_volume                     3413.0(4)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'BRUKER SMART CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA 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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9969
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.8427
_exptl_absorpt_correction_T_min  0.5896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   BRUKER-SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0447P)²+1.7809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                3376
_reflns_number_total             3922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612163m.txt
_cod_data_source_block           kkb466fm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7203636
loop_
_symmetry_equiv_pos_as_xyz
'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, -y, -z'
'x, -y, 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 0.258522(16) 0.001515(10) 0.691854(9) 0.01672(8) Uani 1 1 d . . .
N1 N 0.37634(13) 0.05279(8) 0.62773(7) 0.0189(3) Uani 1 1 d . . .
C2 C 0.34306(17) 0.11855(11) 0.58932(9) 0.0249(4) Uani 1 1 d . . .
C3 C 0.41562(16) 0.15319(11) 0.54266(9) 0.0243(4) Uani 1 1 d . . .
C4 C 0.53117(15) 0.11772(9) 0.53398(8) 0.0174(3) Uani 1 1 d . . .
C5 C 0.56558(15) 0.04873(10) 0.57312(8) 0.0184(3) Uani 1 1 d . . .
C6 C 0.48755(16) 0.01891(10) 0.61877(9) 0.0185(3) Uani 1 1 d . . .
N7 N 0.61151(13) 0.14634(8) 0.48814(7) 0.0182(3) Uani 1 1 d . . .
C8 C 0.60159(15) 0.22015(9) 0.45343(8) 0.0170(3) Uani 1 1 d . . .
O9 O 0.52001(11) 0.26905(7) 0.45959(6) 0.0226(3) Uani 1 1 d . . .
N10 N 0.69641(13) 0.22951(8) 0.41156(7) 0.0182(3) Uani 1 1 d . . .
C11 C 0.70859(14) 0.29196(9) 0.36485(8) 0.0167(3) Uani 1 1 d . . .
C12 C 0.62927(15) 0.35906(10) 0.35561(8) 0.0186(3) Uani 1 1 d . . .
C13 C 0.65074(15) 0.41555(10) 0.30581(8) 0.0195(3) Uani 1 1 d . . .
N14 N 0.74359(12) 0.41005(8) 0.26466(7) 0.0176(3) Uani 1 1 d . . .
C15 C 0.81985(15) 0.34560(10) 0.27429(8) 0.0186(3) Uani 1 1 d . . .
C16 C 0.80714(15) 0.28672(10) 0.32335(8) 0.0184(3) Uani 1 1 d . . .
O17 O 0.08838(12) -0.00536(7) 0.64522(7) 0.0222(3) Uani 1 1 d . . .
C18 C 0.07826(15) -0.05320(10) 0.59278(8) 0.0193(3) Uani 1 1 d . . .
O19 O 0.17069(11) -0.08525(7) 0.57015(6) 0.0232(3) Uani 1 1 d . . .
C20 C -0.05238(17) -0.06975(12) 0.55942(10) 0.0254(4) Uani 1 1 d . . .
O21 O 0.35261(11) -0.09527(7) 0.72186(6) 0.0261(3) Uani 1 1 d . . .
C22 C 0.31137(16) -0.12340(10) 0.77615(9) 0.0225(3) Uani 1 1 d . . .
O23 O 0.21885(15) -0.09622(9) 0.80001(8) 0.0397(3) Uani 1 1 d . . .
C24 C 0.3841(2) -0.19271(12) 0.81249(11) 0.0320(4) Uani 1 1 d . . .
O25 O 0.0000 -0.18210(14) 0.7500 0.0507(7) Uani 1 2 d S . .
H2 H 0.262(2) 0.1439(13) 0.5943(11) 0.033(5) Uiso 1 1 d . . .
H3 H 0.389(2) 0.2009(14) 0.5179(11) 0.037(6) Uiso 1 1 d . . .
H5 H 0.6463(18) 0.0220(12) 0.5705(10) 0.018(5) Uiso 1 1 d . . .
H6 H 0.5068(18) -0.0254(12) 0.6445(10) 0.019(5) Uiso 1 1 d . . .
H7 H 0.6713(18) 0.1173(12) 0.4820(10) 0.019(5) Uiso 1 1 d . . .
H10 H 0.7451(18) 0.1905(12) 0.4114(10) 0.021(5) Uiso 1 1 d . . .
H12 H 0.564(2) 0.3666(12) 0.3816(11) 0.029(5) Uiso 1 1 d . . .
H13 H 0.5985(18) 0.4602(13) 0.2996(10) 0.022(5) Uiso 1 1 d . . .
H15 H 0.8850(17) 0.3411(11) 0.2436(9) 0.020(5) Uiso 1 1 d . . .
H16 H 0.8665(18) 0.2413(12) 0.3266(10) 0.023(5) Uiso 1 1 d . . .
H20A H -0.090(2) -0.0187(15) 0.5440(12) 0.036(6) Uiso 1 1 d . . .
H20B H -0.105(2) -0.0909(15) 0.5925(13) 0.046(7) Uiso 1 1 d . . .
H20C H -0.0497(19) -0.1038(13) 0.5207(11) 0.028(5) Uiso 1 1 d . . .
H24A H 0.386(3) -0.2399(17) 0.7798(14) 0.063(8) Uiso 1 1 d . . .
H24B H 0.469(2) -0.1773(14) 0.8234(12) 0.044(6) Uiso 1 1 d . . .
H24C H 0.352(2) -0.2057(16) 0.8549(14) 0.055(8) Uiso 1 1 d . . .
H25 H -0.055(2) -0.1507(16) 0.7325(14) 0.055(8) Uiso 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'
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
O21 Zn1 O17 121.27(5) . . ?
O21 Zn1 N14 117.49(5) . 8_456 ?
O17 Zn1 N14 102.56(5) . 8_456 ?
O21 Zn1 N1 100.61(5) . . ?
O17 Zn1 N1 110.91(5) . . ?
N14 Zn1 N1 102.60(5) 8_456 . ?
C2 N1 C6 116.91(14) . . ?
C2 N1 Zn1 121.56(11) . . ?
C6 N1 Zn1 121.40(11) . . ?
N1 C2 C3 124.13(16) . . ?
N1 C2 H2 118.5(13) . . ?
C3 C2 H2 117.4(13) . . ?
C2 C3 C4 118.49(16) . . ?
C2 C3 H3 121.0(13) . . ?
C4 C3 H3 120.5(13) . . ?
N7 C4 C5 118.52(14) . . ?
N7 C4 C3 123.82(15) . . ?
C5 C4 C3 117.65(14) . . ?
C6 C5 C4 119.74(15) . . ?
C6 C5 H5 118.5(11) . . ?
C4 C5 H5 121.7(11) . . ?
N1 C6 C5 123.08(15) . . ?
N1 C6 H6 115.1(12) . . ?
C5 C6 H6 121.8(12) . . ?
C4 N7 C8 125.92(14) . . ?
C4 N7 H7 116.4(13) . . ?
C8 N7 H7 117.6(13) . . ?
O9 C8 N10 125.06(15) . . ?
O9 C8 N7 123.95(14) . . ?
N10 C8 N7 110.98(13) . . ?
C8 N10 C11 126.40(14) . . ?
C8 N10 H10 115.0(13) . . ?
C11 N10 H10 118.2(13) . . ?
N10 C11 C16 117.19(14) . . ?
N10 C11 C12 125.05(14) . . ?
C16 C11 C12 117.76(14) . . ?
C13 C12 C11 118.72(15) . . ?
C13 C12 H12 119.1(13) . . ?
C11 C12 H12 122.1(13) . . ?
N14 C13 C12 123.87(15) . . ?
N14 C13 H13 117.1(12) . . ?
C12 C13 H13 119.0(12) . . ?
C13 N14 C15 116.94(14) . . ?
C13 N14 Zn1 118.40(11) . 8 ?
C15 N14 Zn1 124.66(11) . 8 ?
N14 C15 C16 123.45(14) . . ?
N14 C15 H15 116.6(11) . . ?
C16 C15 H15 120.0(11) . . ?
C15 C16 C11 119.22(15) . . ?
C15 C16 H16 118.2(11) . . ?
C11 C16 H16 122.6(11) . . ?
C18 O17 Zn1 113.22(10) . . ?
O19 C18 O17 122.54(15) . . ?
O19 C18 C20 121.05(15) . . ?
O17 C18 C20 116.41(14) . . ?
C18 C20 H20A 108.2(14) . . ?
C18 C20 H20B 111.7(14) . . ?
H20A C20 H20B 105(2) . . ?
C18 C20 H20C 109.9(13) . . ?
H20A C20 H20C 109.1(18) . . ?
H20B C20 H20C 112.4(19) . . ?
C22 O21 Zn1 109.22(11) . . ?
O23 C22 O21 123.11(17) . . ?
O23 C22 C24 120.18(17) . . ?
O21 C22 C24 116.69(16) . . ?
C22 C24 H24A 110.1(16) . . ?
C22 C24 H24B 109.5(14) . . ?
H24A C24 H24B 105(2) . . ?
C22 C24 H24C 110.6(16) . . ?
H24A C24 H24C 114(2) . . ?
H24B C24 H24C 108(2) . . ?
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 O21 1.9486(12) . ?
Zn1 O17 1.9520(13) . ?
Zn1 N14 2.0468(13) 8_456 ?
Zn1 N1 2.0494(13) . ?
N1 C2 1.343(2) . ?
N1 C6 1.349(2) . ?
C2 C3 1.379(2) . ?
C2 H2 0.98(2) . ?
C3 C4 1.401(2) . ?
C3 H3 0.95(2) . ?
C4 N7 1.386(2) . ?
C4 C5 1.396(2) . ?
C5 C6 1.373(2) . ?
C5 H5 0.981(19) . ?
C6 H6 0.90(2) . ?
N7 C8 1.391(2) . ?
N7 H7 0.82(2) . ?
C8 O9 1.2093(19) . ?
C8 N10 1.377(2) . ?
N10 C11 1.387(2) . ?
N10 H10 0.83(2) . ?
C11 C16 1.400(2) . ?
C11 C12 1.400(2) . ?
C12 C13 1.378(2) . ?
C12 H12 0.91(2) . ?
C13 N14 1.345(2) . ?
C13 H13 0.93(2) . ?
N14 C15 1.346(2) . ?
N14 Zn1 2.0467(13) 8 ?
C15 C16 1.376(2) . ?
C15 H15 0.969(19) . ?
C16 H16 0.98(2) . ?
O17 C18 1.280(2) . ?
C18 O19 1.2473(19) . ?
C18 C20 1.505(2) . ?
C20 H20A 0.97(2) . ?
C20 H20B 0.96(3) . ?
C20 H20C 0.94(2) . ?
O21 C22 1.270(2) . ?
C22 O23 1.227(2) . ?
C22 C24 1.516(3) . ?
C24 H24A 1.01(3) . ?
C24 H24B 0.95(2) . ?
C24 H24C 0.95(3) . ?
O25 H25 0.83(2) . ?
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
N7 H7 O19 0.82(2) 2.14(2) 2.8905(18) 152.8(18) 5_656
N10 H10 O19 0.83(2) 1.98(2) 2.7854(18) 163.6(19) 5_656
O25 H25 O23 0.83(2) 2.02(2) 2.828(2) 165(3) 2_556
C13 H13 O17 0.93(2) 2.491(19) 3.202(2) 133.6(15) 7_556
C16 H16 O25 0.98(2) 2.381(19) 3.154(2) 135.0(15) 5_656
C20 H20B O23 0.96(3) 2.53(3) 3.437(2) 158(2) 2_556
C20 H20C O9 0.94(2) 2.56(2) 3.429(2) 153.5(17) 3_445
C24 H24B O21 0.95(2) 2.58(2) 3.387(2) 143.2(18) 2_656
