#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/09/7220916.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_7220916
loop_
_publ_author_name
'Yang, Linyan'
'Zhang, Yanping'
'Lv, Rui'
'Wang, Jingyao'
'Fu, Xin'
'Gu, Wen'
'Liu, Xin'
_publ_section_title
;
 Serrated single-wall metal--organic nanotubes (SWMONTs) for benzene
 adsorption
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5625
_journal_paper_doi               10.1039/C5CE00911A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C17 H15 N3 O6 Zn'
_chemical_formula_weight         422.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_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_creation_method           SHELXL-97
_audit_update_record
;
2013-05-24 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   29.935(4)
_cell_length_b                   29.935(4)
_cell_length_c                   11.194(2)
_cell_measurement_reflns_used    7976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8864
_cell_measurement_theta_min      1.9814
_cell_volume                     8687(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27432
_diffrn_reflns_theta_full        27.83
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7094
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3887
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.317
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0700
_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)+(0.1158P)²+18.3144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.1981
_reflns_number_gt                3979
_reflns_number_total             4570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00911a2.cif
_cod_data_source_block           mm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220916.cif.
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7220916
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
Zn1 Zn -0.030837(16) 0.243511(17) 0.85398(3) 0.02683(18) Uani 1 1 d .
O1 O 0.03476(10) 0.24262(12) 0.8552(2) 0.0327(6) Uani 1 1 d .
O2 O 0.03696(11) 0.27680(11) 0.6781(2) 0.0332(6) Uani 1 1 d .
O3 O 0.19967(11) 0.26943(11) 1.0121(2) 0.0307(6) Uani 1 1 d .
O4 O 0.26252(10) 0.27746(10) 0.8899(2) 0.0286(6) Uani 1 1 d .
O5 O -0.01976(12) 0.31488(11) 0.8534(2) 0.0362(7) Uani 1 1 d .
H5A H 0.0124 0.3366 0.8538 0.043 Uiso 1 1 d R
H5B H -0.0337 0.3194 0.9153 0.043 Uiso 1 1 d R
N1 N 0.19837(13) 0.29806(13) 0.4770(2) 0.0278(7) Uani 1 1 d .
N2 N 0.23471(14) 0.34491(13) 0.3162(3) 0.0314(7) Uani 1 1 d .
N3 N 0.21375(14) 0.29265(13) 0.2892(3) 0.0320(7) Uani 1 1 d .
C1 C 0.05667(15) 0.26203(15) 0.7545(3) 0.0272(7) Uani 1 1 d .
C2 C 0.10859(14) 0.26769(14) 0.7324(3) 0.0256(7) Uani 1 1 d .
C3 C 0.12848(14) 0.27818(15) 0.6162(3) 0.0270(7) Uani 1 1 d .
H3 H 0.1091 0.2799 0.5533 0.032 Uiso 1 1 calc R
C4 C 0.17746(15) 0.28594(15) 0.5968(3) 0.0279(8) Uani 1 1 d .
C5 C 0.20825(15) 0.28475(15) 0.6899(3) 0.0287(8) Uani 1 1 d .
H5 H 0.2414 0.2907 0.6751 0.034 Uiso 1 1 calc R
C6 C 0.18770(14) 0.27434(14) 0.8054(3) 0.0252(7) Uani 1 1 d .
C7 C 0.13780(14) 0.26515(14) 0.8261(3) 0.0248(7) Uani 1 1 d .
H7 H 0.1240 0.2573 0.9027 0.030 Uiso 1 1 calc R
C8 C 0.23856(17) 0.39412(17) 0.5003(3) 0.0355(9) Uani 1 1 d .
H8A H 0.2077 0.3926 0.5299 0.053 Uiso 1 1 calc R
H8B H 0.2569 0.4240 0.4506 0.053 Uiso 1 1 calc R
H8C H 0.2600 0.3962 0.5663 0.053 Uiso 1 1 calc R
C9 C 0.22466(15) 0.34703(15) 0.4294(3) 0.0282(8) Uani 1 1 d .
C10 C 0.19192(16) 0.26515(16) 0.3858(3) 0.0301(8) Uani 1 1 d .
C11 C 0.16484(18) 0.20827(17) 0.3917(3) 0.0363(9) Uani 1 1 d .
C12 C 0.13456(19) 0.17966(19) 0.2939(4) 0.0451(11) Uani 1 1 d .
H12 H 0.1310 0.1968 0.2284 0.054 Uiso 1 1 calc R
C13 C 0.1098(2) 0.1261(2) 0.2941(5) 0.0593(14) Uani 1 1 d .
H13 H 0.0900 0.1074 0.2290 0.071 Uiso 1 1 calc R
C14 C 0.1150(2) 0.1007(2) 0.3919(5) 0.0612(15) Uani 1 1 d .
H14 H 0.0979 0.0648 0.3932 0.073 Uiso 1 1 calc R
C15 C 0.1457(2) 0.1285(2) 0.4880(5) 0.0590(14) Uani 1 1 d .
H15 H 0.1496 0.1112 0.5525 0.071 Uiso 1 1 calc R
C16 C 0.1706(2) 0.1821(2) 0.4885(4) 0.0483(12) Uani 1 1 d .
H16 H 0.1910 0.2005 0.5532 0.058 Uiso 1 1 calc R
C17 C 0.21990(14) 0.27380(14) 0.9085(3) 0.0255(7) Uani 1 1 d .
O6 O 0.0000 0.0000 0.848(3) 0.40(3) Uani 0.75 3 d SP
H6 H 0.0213 0.0274 0.8758 0.479 Uiso 0.50 1 d PR
O7 O 0.1616(4) 0.1196(5) 1.0003(7) 0.139(6) Uani 0.50 1 d P
H7A H 0.1539 0.1416 0.9744 0.167 Uiso 0.50 1 d PR
H7B H 0.1360 0.0894 0.9914 0.167 Uiso 0.50 1 d PR
O9 O 0.0544(9) 0.0891(9) 0.978(2) 0.107(8) Uani 0.25 1 d P
H9 H 0.0726 0.0989 0.9197 0.128 Uiso 0.50 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
O3 Zn1 O1 104.41(11) 12_557 .
O3 Zn1 O5 116.59(11) 12_557 .
O1 Zn1 O5 112.38(12) . .
O3 Zn1 N3 104.89(12) 12_557 12_556
O1 Zn1 N3 119.26(12) . 12_556
O5 Zn1 N3 99.73(13) . 12_556
C1 O1 Zn1 105.8(2) . .
C17 O3 Zn1 114.9(2) . 11_557
Zn1 O5 H5A 109.6 . .
Zn1 O5 H5B 109.5 . .
H5A O5 H5B 109.4 . .
C10 N1 C9 106.2(3) . .
C10 N1 C4 128.7(3) . .
C9 N1 C4 124.7(3) . .
C9 N2 N3 106.1(3) . .
C10 N3 N2 109.1(3) . .
C10 N3 Zn1 128.6(3) . 11_556
N2 N3 Zn1 117.4(2) . 11_556
O2 C1 O1 122.7(3) . .
O2 C1 C2 119.8(3) . .
O1 C1 C2 117.5(3) . .
C7 C2 C3 120.3(3) . .
C7 C2 C1 121.0(3) . .
C3 C2 C1 118.7(3) . .
C4 C3 C2 118.7(3) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C3 C4 C5 122.3(3) . .
C3 C4 N1 118.5(3) . .
C5 C4 N1 119.2(3) . .
C6 C5 C4 118.1(3) . .
C6 C5 H5 121.0 . .
C4 C5 H5 121.0 . .
C7 C6 C5 120.4(3) . .
C7 C6 C17 119.8(3) . .
C5 C6 C17 119.8(3) . .
C2 C7 C6 120.2(3) . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 C9 N1 110.2(3) . .
N2 C9 C8 126.9(4) . .
N1 C9 C8 122.9(3) . .
N3 C10 N1 108.4(3) . .
N3 C10 C11 124.9(3) . .
N1 C10 C11 126.7(3) . .
C16 C11 C12 119.0(4) . .
C16 C11 C10 122.1(4) . .
C12 C11 C10 118.8(4) . .
C13 C12 C11 120.7(5) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C14 C13 C12 119.6(5) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C15 120.3(5) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C16 C15 C14 120.5(5) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C11 119.9(5) . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
O4 C17 O3 124.8(3) . .
O4 C17 C6 120.3(3) . .
O3 C17 C6 114.9(3) . .
H7A O7 H7B 109.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.949(2) 12_557
Zn1 O1 1.977(3) .
Zn1 O5 1.991(3) .
Zn1 N3 2.037(3) 12_556
O1 C1 1.287(4) .
O2 C1 1.240(4) .
O3 C17 1.284(4) .
O3 Zn1 1.949(2) 11_557
O4 C17 1.242(4) .
O5 H5A 0.8513 .
O5 H5B 0.8534 .
N1 C10 1.364(5) .
N1 C9 1.378(5) .
N1 C4 1.447(4) .
N2 C9 1.312(4) .
N2 N3 1.397(5) .
N3 C10 1.318(5) .
N3 Zn1 2.037(3) 11_556
C1 C2 1.498(5) .
C2 C7 1.391(5) .
C2 C3 1.399(5) .
C3 C4 1.382(5) .
C3 H3 0.9300 .
C4 C5 1.403(5) .
C5 C6 1.398(5) .
C5 H5 0.9300 .
C6 C7 1.396(5) .
C6 C17 1.509(5) .
C7 H7 0.9300 .
C8 C9 1.484(5) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C10 C11 1.477(6) .
C11 C16 1.397(6) .
C11 C12 1.406(6) .
C12 C13 1.390(7) .
C12 H12 0.9300 .
C13 C14 1.385(8) .
C13 H13 0.9300 .
C14 C15 1.390(8) .
C14 H14 0.9300 .
C15 C16 1.390(7) .
C15 H15 0.9300 .
C16 H16 0.9300 .
O6 H6 0.8071 .
O7 H7A 0.8491 .
O7 H7B 0.8501 .
O9 H9 0.8038 .
