#------------------------------------------------------------------------------
#$Date: 2017-04-04 20:59:11 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/98/7119896.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_7119896
loop_
_publ_author_name
'Karak, Suvendu'
'Kumar, Sushil'
'Bera, Saibal'
'Díaz, David Díaz'
'Banerjee, Subhrashis'
'Vanka, Kumar'
'Banerjee, Rahul'
_publ_section_title
;
 Interplaying anions in a supramolecular metallohydrogel to form metal
 organic frameworks.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3705
_journal_page_last               3708
_journal_paper_doi               10.1039/c7cc00539c
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C12 H17 N5 O2 Zn'
_chemical_formula_sum            'C12 H17 N5 O2 Zn'
_chemical_formula_weight         328.68
_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
_audit_update_record
;
2017-01-20 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.764(3)
_cell_length_b                   17.764(3)
_cell_length_c                   10.4098(12)
_cell_measurement_reflns_used    2732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.05
_cell_volume                     2844.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Supernova (Mo) X-Ray source'
_diffrn_measurement_method       'ω 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  0.1607
_diffrn_reflns_av_sigmaI/netI    0.1708
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7358
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.7900
_exptl_absorpt_correction_T_min  0.7283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crysalispro'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2732
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0864
_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)+(0.1184P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2485
_reflns_number_gt                1783
_reflns_number_total             2732
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c7cc00539c2.cif
_cod_data_source_block           ZAIL-N3
_cod_original_cell_volume        2844.7(7)
_cod_database_code               7119896
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
C1 C 0.4699(8) -0.0558(7) -0.0593(10) 0.029(3) Uani 1 1 d .
C2 C 0.4538(8) -0.1100(8) 0.0590(11) 0.038(3) Uani 1 1 d .
H2 H 0.4724 -0.1520 0.0383 0.045 Uiso 1 1 calc R
C3 C 0.3580(9) -0.1634(9) 0.0973(11) 0.048(4) Uani 1 1 d .
H3 H 0.3275 -0.1914 0.0175 0.058 Uiso 1 1 calc R
C4 C 0.3184(11) -0.1096(11) 0.1395(17) 0.070(4) Uani 1 1 d .
H4A H 0.3580 -0.0663 0.1999 0.085 Uiso 1 1 calc R
H4B H 0.2652 -0.1474 0.1857 0.085 Uiso 1 1 calc R
C5 C 0.2972(13) -0.0633(14) 0.0364(19) 0.092(6) Uani 1 1 d .
H5A H 0.2697 -0.1020 -0.0347 0.138 Uiso 1 1 calc R
H5B H 0.3498 -0.0133 0.0076 0.138 Uiso 1 1 calc R
H5C H 0.2586 -0.0452 0.0706 0.138 Uiso 1 1 calc R
C6 C 0.3385(10) -0.2391(10) 0.1886(13) 0.071(5) Uani 1 1 d .
H6A H 0.3701 -0.2670 0.1611 0.106 Uiso 1 1 calc R
H6B H 0.2773 -0.2803 0.1875 0.106 Uiso 1 1 calc R
H6C H 0.3559 -0.2172 0.2742 0.106 Uiso 1 1 calc R
C7 C 0.5894(8) -0.0620(7) 0.1846(12) 0.035(3) Uani 1 1 d .
H7A H 0.6245 -0.0217 0.2515 0.042 Uiso 1 1 calc R
H7B H 0.6227 -0.0439 0.1055 0.042 Uiso 1 1 calc R
C8 C 0.7257(9) 0.2147(8) 0.1924(11) 0.052(4) Uani 1 1 d .
H8 H 0.7011 0.2170 0.2700 0.063 Uiso 1 1 calc R
C9 C 0.8120(9) 0.2745(9) 0.1706(13) 0.054(4) Uani 1 1 d .
H9 H 0.8451 0.3131 0.2352 0.065 Uiso 1 1 calc R
C10 C 0.8496(9) 0.2773(8) 0.0521(12) 0.046(3) Uani 1 1 d .
C11 C 0.7970(8) 0.2107(7) -0.0310(14) 0.047(3) Uani 1 1 d .
H11 H 0.8189 0.2072 -0.1105 0.057 Uiso 1 1 calc R
C12 C 0.7153(9) 0.1512(8) 0.0003(12) 0.050(4) Uani 1 1 d .
H12 H 0.6843 0.1054 -0.0565 0.060 Uiso 1 1 calc R
N1 N 0.5096(6) -0.0569(5) 0.1677(9) 0.030(2) Uani 1 1 d .
H1 H 0.4779 -0.0758 0.2413 0.037 Uiso 1 1 calc R
N2 N 0.6758(6) 0.1534(6) 0.1072(8) 0.036(2) Uani 1 1 d .
N3 N 0.4717(10) 0.1255(9) 0.1384(14) 0.071(4) Uani 1 1 d .
N4 N 0.4239(11) 0.1106(9) 0.2374(15) 0.069(4) Uani 1 1 d .
N5 N 0.3755(14) 0.0926(13) 0.3215(19) 0.119(8) Uani 1 1 d .
O1 O 0.5173(5) 0.0275(5) -0.0515(8) 0.0349(19) Uani 1 1 d .
O2 O 0.5679(6) 0.0953(6) 0.3403(9) 0.044(2) Uani 1 1 d .
Zn1 Zn 0.54720(9) 0.07359(7) 0.14199(16) 0.0332(4) 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'
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
O2 C1 O1 123.8(10) 4_654 .
O2 C1 C2 116.7(10) 4_654 .
O1 C1 C2 119.4(10) . .
N1 C2 C1 111.4(10) . .
N1 C2 C3 112.1(11) . .
C1 C2 C3 114.0(11) . .
C4 C3 C2 114.2(12) . .
C4 C3 C6 113.7(12) . .
C2 C3 C6 113.4(12) . .
C3 C4 C5 117.4(15) . .
N1 C7 C10 113.5(10) . 2_545
N2 C8 C9 123.2(12) . .
C8 C9 C10 120.1(13) . .
C11 C10 C9 114.6(12) . .
C11 C10 C7 123.6(12) . 6_664
C9 C10 C7 121.8(12) . 6_664
C12 C11 C10 121.7(13) . .
N2 C12 C11 124.1(12) . .
C7 N1 C2 114.0(9) . .
C7 N1 Zn1 107.5(6) . .
C2 N1 Zn1 110.5(7) . .
C12 N2 C8 115.8(10) . .
C12 N2 Zn1 123.8(8) . .
C8 N2 Zn1 120.4(8) . .
N4 N3 Zn1 115.1(11) . .
N5 N4 N3 175(2) . .
C1 O1 Zn1 113.2(7) . .
C1 O2 Zn1 136.3(8) 4_655 .
N3 Zn1 N2 117.5(5) . .
N3 Zn1 N1 127.4(5) . .
N2 Zn1 N1 115.0(4) . .
N3 Zn1 O2 91.7(5) . .
N2 Zn1 O2 90.8(4) . .
N1 Zn1 O2 90.5(3) . .
N3 Zn1 O1 93.7(5) . .
N2 Zn1 O1 94.4(3) . .
N1 Zn1 O1 79.3(3) . .
O2 Zn1 O1 169.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.250(14) 4_654
C1 O1 1.289(13) .
C1 C2 1.500(16) .
C2 N1 1.488(14) .
C2 C3 1.531(17) .
C3 C4 1.51(2) .
C3 C6 1.538(18) .
C4 C5 1.51(2) .
C7 N1 1.477(14) .
C7 C10 1.485(16) 2_545
C8 N2 1.339(15) .
C8 C9 1.379(19) .
C9 C10 1.392(19) .
C10 C11 1.384(18) .
C10 C7 1.485(17) 6_664
C11 C12 1.340(17) .
C12 N2 1.326(15) .
N1 Zn1 2.083(8) .
N2 Zn1 2.030(9) .
N3 N4 1.28(2) .
N3 Zn1 1.972(12) .
N4 N5 1.16(2) .
O1 Zn1 2.139(8) .
O2 C1 1.250(14) 4_655
O2 Zn1 2.098(9) .
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
O2 C1 C2 N1 173.8(10) 4_654 .
O1 C1 C2 N1 -9.4(16) . .
O2 C1 C2 C3 -58.1(15) 4_654 .
O1 C1 C2 C3 118.6(13) . .
N1 C2 C3 C4 61.4(16) . .
C1 C2 C3 C4 -66.3(15) . .
N1 C2 C3 C6 -71.0(15) . .
C1 C2 C3 C6 161.3(11) . .
C2 C3 C4 C5 75.1(18) . .
C6 C3 C4 C5 -152.7(15) . .
N2 C8 C9 C10 5(2) . .
C8 C9 C10 C11 -7(2) . .
C8 C9 C10 C7 170.8(14) . 6_664
C9 C10 C11 C12 3(2) . .
C7 C10 C11 C12 -175.0(14) 6_664 .
C10 C11 C12 N2 5(2) . .
C10 C7 N1 C2 -63.8(14) 2_545 .
C10 C7 N1 Zn1 173.4(8) 2_545 .
C1 C2 N1 C7 -97.4(12) . .
C3 C2 N1 C7 133.6(11) . .
C1 C2 N1 Zn1 23.7(12) . .
C3 C2 N1 Zn1 -105.4(10) . .
C11 C12 N2 C8 -7(2) . .
C11 C12 N2 Zn1 170.7(12) . .
C9 C8 N2 C12 2(2) . .
C9 C8 N2 Zn1 -175.5(12) . .
Zn1 N3 N4 N5 -104(20) . .
O2 C1 O1 Zn1 166.8(9) 4_654 .
C2 C1 O1 Zn1 -9.7(13) . .
N4 N3 Zn1 N2 -127.8(12) . .
N4 N3 Zn1 N1 55.9(14) . .
N4 N3 Zn1 O2 -36.0(13) . .
N4 N3 Zn1 O1 135.3(12) . .
C12 N2 Zn1 N3 -108.6(12) . .
C8 N2 Zn1 N3 69.2(11) . .
C12 N2 Zn1 N1 68.1(11) . .
C8 N2 Zn1 N1 -114.1(10) . .
C12 N2 Zn1 O2 159.0(11) . .
C8 N2 Zn1 O2 -23.2(11) . .
C12 N2 Zn1 O1 -12.1(11) . .
C8 N2 Zn1 O1 165.6(10) . .
C7 N1 Zn1 N3 -170.8(8) . .
C2 N1 Zn1 N3 64.3(10) . .
C7 N1 Zn1 N2 12.8(8) . .
C2 N1 Zn1 N2 -112.0(8) . .
C7 N1 Zn1 O2 -78.3(8) . .
C2 N1 Zn1 O2 156.8(8) . .
C7 N1 Zn1 O1 102.7(8) . .
C2 N1 Zn1 O1 -22.2(8) . .
C1 O2 Zn1 N3 86.5(12) 4_655 .
C1 O2 Zn1 N2 -156.0(12) 4_655 .
C1 O2 Zn1 N1 -41.0(12) 4_655 .
C1 O2 Zn1 O1 -35(3) 4_655 .
C1 O1 Zn1 N3 -109.3(8) . .
C1 O1 Zn1 N2 132.7(8) . .
C1 O1 Zn1 N1 18.1(8) . .
C1 O1 Zn1 O2 12(2) . .
