#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/08/7220815.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_7220815
loop_
_publ_author_name
'Dong, Ruo Ting'
'Ma, Zhao Ying'
'Chen, Li Xin'
'Huang, Lan Fen'
'Li, Qian Hong'
'Hu, Ming Yuan'
'Shen, Mo Yuan'
'Li, Chu Wen'
'Deng, Hong'
_publ_section_title
;
 Zinc and cadmium metal-directed coordination polymers: in situ flexible
 tetrazole ligand synthesis, structures, and properties
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5814
_journal_paper_doi               10.1039/C5CE00939A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         '3(C5.91 H6 N8 O2 Zn2), H1.98 O, 0.267(C)'
_chemical_formula_sum            'C18 H20 N24 O7 Zn6'
_chemical_formula_weight         1076.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13xqmc
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-21 deposited with the CCDC.
2015-06-22 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                   30.095(5)
_cell_length_b                   30.095(5)
_cell_length_c                   6.7707(11)
_cell_measurement_reflns_used    10907
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.34
_cell_volume                     5310.7(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10907
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    4.076
_exptl_absorpt_correction_T_max  0.443
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0363
_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)+(0.0474P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                2070
_reflns_number_total             2768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00939a2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7220813--7220819.cif.'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7220815
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C6A C 0.20062(17) 0.29965(15) 0.2988(6) 0.0177(11) Uani 0.911(10) 1 d P A 1
C6B C 0.1779(19) 0.2981(16) 0.367(7) 0.0177(11) Uani 0.089(10) 1 d P A 2
Zn1 Zn 0.181087(15) 0.217638(15) 0.57502(6) 0.01661(13) Uani 1 1 d . . .
Zn2 Zn 0.220944(16) 0.227153(16) 1.07339(6) 0.01840(14) Uani 1 1 d . . .
O1 O 0.18156(10) 0.18628(9) 0.8468(4) 0.0202(6) Uani 1 1 d . . .
O2 O 0.19858(10) 0.25167(9) 0.2988(4) 0.0188(6) Uani 1 1 d . . .
N1 N 0.18983(12) 0.16001(12) 0.4580(5) 0.0219(7) Uani 1 1 d . . .
N2 N 0.20517(13) 0.16068(12) 0.2701(5) 0.0226(7) Uani 1 1 d . . .
N3 N 0.21440(13) 0.12346(13) 0.2404(5) 0.0264(8) Uani 1 1 d . . .
N4 N 0.20446(12) 0.09693(12) 0.4122(5) 0.0218(7) Uani 1 1 d . A .
N5 N 0.28440(12) 0.36863(12) 0.7386(5) 0.0236(7) Uani 1 1 d . . .
N6 N 0.27619(13) 0.34376(13) 0.9122(5) 0.0304(8) Uani 1 1 d . . .
N7 N 0.24402(12) 0.29525(12) 0.8812(5) 0.0242(7) Uani 1 1 d . A .
N8 N 0.23050(12) 0.28784(11) 0.6896(5) 0.0216(7) Uani 1 1 d . . .
C1 C 0.18969(14) 0.12026(14) 0.5429(6) 0.0205(8) Uani 1 1 d . A .
C2 C 0.17548(17) 0.10506(15) 0.7548(6) 0.0288(10) Uani 1 1 d . . .
H2A H 0.2062 0.1131 0.8291 0.035 Uiso 1 1 calc R A .
H2B H 0.1524 0.0683 0.7621 0.035 Uiso 1 1 calc R . .
C3 C 0.14962(15) 0.13253(14) 0.8480(6) 0.0243(9) Uani 1 1 d . A .
H3A H 0.1183 0.1235 0.7763 0.029 Uiso 1 1 calc R . .
H3B H 0.1403 0.1209 0.9833 0.029 Uiso 1 1 calc R . .
C4 C 0.25605(15) 0.33389(14) 0.6046(6) 0.0219(8) Uani 1 1 d . A .
C5 C 0.25111(17) 0.34190(15) 0.3888(6) 0.0287(10) Uani 1 1 d . . .
H5A H 0.2797 0.3429 0.3185 0.034 Uiso 1 1 calc R A 1
H5B H 0.2531 0.3748 0.3709 0.034 Uiso 1 1 calc R A 1
O3 O 1.0000 1.0000 0.243(10) 1.4(3) Uani 1 3 d S . .
H3WA H 0.9767 1.0059 0.2837 2.067 Uiso 0.33 1 d PR . .
H3WB H 0.9965 0.9941 0.1195 2.067 Uiso 0.33 1 d PR . .
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 C6A C5 111.4(3) . .
O2 C6B C5 80.5(19) . .
N8 Zn1 N1 133.89(13) . .
N8 Zn1 N4 110.09(13) . 12_556
N1 Zn1 N4 116.01(13) . 12_556
N8 Zn1 O2 87.57(11) . .
N1 Zn1 O2 87.76(11) . .
N4 Zn1 O2 96.71(11) 12_556 .
N8 Zn1 O1 88.08(11) . .
N1 Zn1 O1 85.66(11) . .
N4 Zn1 O1 97.32(11) 12_556 .
O2 Zn1 O1 165.96(10) . .
O1 Zn2 O2 129.48(11) . 1_556
O1 Zn2 N5 115.32(12) . 5
O2 Zn2 N5 115.18(12) 1_556 5
O1 Zn2 N7 86.12(11) . .
O2 Zn2 N7 96.70(11) 1_556 .
N5 Zn2 N7 85.37(12) 5 .
O1 Zn2 N2 96.50(11) . 1_556
O2 Zn2 N2 85.07(11) 1_556 1_556
N5 Zn2 N2 89.50(12) 5 1_556
N7 Zn2 N2 174.85(12) . 1_556
C3 O1 Zn2 124.7(2) . .
C3 O1 Zn1 111.8(2) . .
Zn2 O1 Zn1 123.45(12) . .
C6A O2 C6B 24.2(15) . .
C6A O2 Zn2 122.5(2) . 1_554
C6B O2 Zn2 142.1(15) . 1_554
C6A O2 Zn1 112.1(2) . .
C6B O2 Zn1 92.9(15) . .
Zn2 O2 Zn1 124.67(12) 1_554 .
C1 N1 N2 105.6(3) . .
C1 N1 Zn1 131.0(3) . .
N2 N1 Zn1 122.8(2) . .
N3 N2 N1 110.6(3) . .
N3 N2 Zn2 129.5(2) . 1_554
N1 N2 Zn2 119.4(2) . 1_554
N2 N3 N4 107.2(3) . .
C1 N4 N3 107.0(3) . .
C1 N4 Zn1 134.6(3) . 11_556
N3 N4 Zn1 118.4(2) . 11_556
C4 N5 N6 107.0(3) . .
C4 N5 Zn2 136.7(3) . 9_554
N6 N5 Zn2 116.1(2) . 9_554
N7 N6 N5 108.0(3) . .
N6 N7 N8 109.6(3) . .
N6 N7 Zn2 130.7(3) . .
N8 N7 Zn2 118.8(2) . .
C4 N8 N7 105.9(3) . .
C4 N8 Zn1 131.1(3) . .
N7 N8 Zn1 123.0(2) . .
N1 C1 N4 109.6(3) . .
N1 C1 C2 124.2(3) . .
N4 C1 C2 126.3(3) . .
C1 C2 C3 112.0(3) . .
O1 C3 C2 112.3(3) . .
N5 C4 N8 109.5(3) . .
N5 C4 C5 128.1(3) . .
N8 C4 C5 122.4(3) . .
C4 C5 C6A 112.9(3) . .
C4 C5 C6B 97.8(14) . .
C6A C5 C6B 23.7(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C6A O2 1.414(4) .
C6A C5 1.538(6) .
C6B O2 1.85(5) .
C6B C5 1.93(5) .
Zn1 N8 2.033(3) .
Zn1 N1 2.040(3) .
Zn1 N4 2.047(3) 12_556
Zn1 O2 2.070(2) .
Zn1 O1 2.071(2) .
Zn2 O1 1.953(2) .
Zn2 O2 1.955(2) 1_556
Zn2 N5 2.070(3) 5
Zn2 N7 2.226(3) .
Zn2 N2 2.248(3) 1_556
O1 C3 1.409(4) .
O2 Zn2 1.955(2) 1_554
N1 C1 1.325(4) .
N1 N2 1.350(4) .
N2 N3 1.298(4) .
N2 Zn2 2.247(3) 1_554
N3 N4 1.357(4) .
N4 C1 1.336(5) .
N4 Zn1 2.046(3) 11_556
N5 C4 1.324(5) .
N5 N6 1.348(4) .
N5 Zn2 2.070(3) 9_554
N6 N7 1.303(4) .
N7 N8 1.344(4) .
N8 C4 1.333(5) .
C1 C2 1.502(5) .
C2 C3 1.527(5) .
C4 C5 1.500(5) .
