#------------------------------------------------------------------------------
#$Date: 2016-05-11 12:00:41 +0300 (Wed, 11 May 2016) $
#$Revision: 182881 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/51/7225171.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_7225171
loop_
_publ_author_name
'Yang, Yi'
'Shen, Kang'
'Lin, Jun-zhong'
'Zhou, Yong'
'Liu, Qiao-yun'
'Hang, Cheng'
'Abdelhamid, Hani Nasser'
'Zhang, Zhen-qin'
'Chen, Hong'
_publ_section_title
;
 A Zn-MOF constructed from electron-rich π-conjugated ligands with an
 interpenetrated graphene-like net as an efficient nitroaromatic sensor
;
_journal_issue                   51
_journal_name_full               'RSC Adv.'
_journal_page_first              45475
_journal_paper_doi               10.1039/C6RA00524A
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C30 H23 N3 O5 Zn'
_chemical_formula_weight         570.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-23 deposited with the CCDC.
2016-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.863(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.861(2)
_cell_length_b                   28.306(6)
_cell_length_c                   10.024(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2727.7(10)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19772
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.8200
_exptl_absorpt_correction_T_min  0.7923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SANABS; Bruker??2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4782
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0452
_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)+(0.0709P)²+1.6572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                3675
_reflns_number_total             4782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra00524a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        2727.9(10)
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7225171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.3630(4) 0.12666(14) 1.0149(4) 0.0481(9) Uani 1 1 d .
C2 C 0.3894(3) 0.15215(12) 0.8918(3) 0.0392(8) Uani 1 1 d .
C3 C 0.3981(4) 0.20123(12) 0.8917(4) 0.0417(8) Uani 1 1 d .
H3 H 0.3805 0.2182 0.9654 0.050 Uiso 1 1 calc R
C4 C 0.4323(4) 0.22479(12) 0.7842(4) 0.0411(8) Uani 1 1 d .
H4 H 0.4365 0.2576 0.7854 0.049 Uiso 1 1 calc R
C5 C 0.4608(3) 0.20010(11) 0.6732(3) 0.0367(8) Uani 1 1 d .
C6 C 0.4518(4) 0.15132(12) 0.6731(4) 0.0425(8) Uani 1 1 d .
H6 H 0.4711 0.1343 0.6002 0.051 Uiso 1 1 calc R
C7 C 0.4147(4) 0.12778(12) 0.7794(4) 0.0446(9) Uani 1 1 d .
H7 H 0.4064 0.0951 0.7762 0.054 Uiso 1 1 calc R
C8 C 1.1888(4) 0.13452(14) 0.3590(4) 0.0555(10) Uani 1 1 d .
H8 H 1.2795 0.1455 0.3876 0.067 Uiso 1 1 calc R
C9 C 1.0863(4) 0.15527(14) 0.4121(4) 0.0555(10) Uani 1 1 d .
H9 H 1.1091 0.1792 0.4767 0.067 Uiso 1 1 calc R
C10 C 0.9496(4) 0.14078(11) 0.3700(3) 0.0390(8) Uani 1 1 d .
C11 C 0.9242(4) 0.10449(13) 0.2752(4) 0.0489(9) Uani 1 1 d .
H11 H 0.8342 0.0932 0.2439 0.059 Uiso 1 1 calc R
C12 C 1.0324(4) 0.08518(13) 0.2275(4) 0.0474(9) Uani 1 1 d .
H12 H 1.0127 0.0610 0.1634 0.057 Uiso 1 1 calc R
C13 C 0.8349(4) 0.16312(11) 0.4212(3) 0.0394(8) Uani 1 1 d .
C14 C 0.8535(4) 0.17728(13) 0.5571(4) 0.0455(9) Uani 1 1 d .
H14 H 0.9393 0.1730 0.6171 0.055 Uiso 1 1 calc R
C15 C 0.7451(4) 0.19758(13) 0.6033(4) 0.0479(9) Uani 1 1 d .
H15 H 0.7585 0.2070 0.6942 0.057 Uiso 1 1 calc R
C16 C 0.6168(4) 0.20400(11) 0.5155(3) 0.0391(8) Uani 1 1 d .
C17 C 0.5990(4) 0.19112(12) 0.3803(4) 0.0443(9) Uani 1 1 d .
H17 H 0.5142 0.1964 0.3196 0.053 Uiso 1 1 calc R
C18 C 0.7063(4) 0.17044(13) 0.3348(4) 0.0442(8) Uani 1 1 d .
H18 H 0.6922 0.1611 0.2438 0.053 Uiso 1 1 calc R
C19 C 0.1698(4) 0.47589(12) 0.4143(4) 0.0469(9) Uani 1 1 d .
H19 H 0.1078 0.4907 0.4582 0.056 Uiso 1 1 calc R
C20 C 0.2070(4) 0.42995(12) 0.4487(4) 0.0466(9) Uani 1 1 d .
H20 H 0.1691 0.4142 0.5133 0.056 Uiso 1 1 calc R
C21 C 0.3019(4) 0.40697(11) 0.3863(3) 0.0384(8) Uani 1 1 d .
C22 C 0.3481(5) 0.43225(12) 0.2868(4) 0.0518(10) Uani 1 1 d .
H22 H 0.4089 0.4182 0.2397 0.062 Uiso 1 1 calc R
C23 C 0.3048(5) 0.47762(13) 0.2573(4) 0.0536(10) Uani 1 1 d .
H23 H 0.3371 0.4936 0.1895 0.064 Uiso 1 1 calc R
C24 C 0.3517(4) 0.35878(11) 0.4276(3) 0.0368(8) Uani 1 1 d .
C25 C 0.2668(4) 0.32591(11) 0.4728(3) 0.0384(8) Uani 1 1 d .
H25 H 0.1756 0.3341 0.4737 0.046 Uiso 1 1 calc R
C26 C 0.3150(4) 0.28156(12) 0.5162(3) 0.0399(8) Uani 1 1 d .
H26 H 0.2557 0.2601 0.5446 0.048 Uiso 1 1 calc R
C27 C 0.4517(4) 0.26842(11) 0.5180(3) 0.0376(8) Uani 1 1 d .
C28 C 0.5369(4) 0.30103(12) 0.4718(4) 0.0471(9) Uani 1 1 d .
H28 H 0.6283 0.2930 0.4716 0.056 Uiso 1 1 calc R
C29 C 0.4868(4) 0.34508(12) 0.4265(4) 0.0451(9) Uani 1 1 d .
H29 H 0.5447 0.3661 0.3944 0.054 Uiso 1 1 calc R
C30 C 0.5831(5) 0.05800(19) 1.3626(6) 0.0733(13) Uani 1 1 d .
H30 H 0.6572 0.0554 1.4380 0.088 Uiso 1 1 calc R
N1 N 1.1642(3) 0.09936(10) 0.2685(3) 0.0421(7) Uani 1 1 d .
N2 N 0.2182(3) 0.50028(10) 0.3210(3) 0.0426(7) Uani 1 1 d .
N3 N 0.5037(3) 0.22418(10) 0.5653(3) 0.0447(7) Uani 1 1 d .
O1 O 0.3311(4) 0.08348(10) 1.0043(3) 0.0684(8) Uani 1 1 d .
O2 O 0.3744(3) 0.14831(13) 1.1242(3) 0.0741(9) Uani 1 1 d .
O3 O 0.6021(4) 0.04515(15) 1.2523(4) 0.0939(11) Uani 1 1 d .
O4 O 0.4705(3) 0.07455(10) 1.3823(3) 0.0643(8) Uani 1 1 d .
O5 O 0.1818(6) 0.0204(2) 0.7727(6) 0.157(2) Uani 1 1 d U
H5D H 0.2231 0.0383 0.8372 0.188 Uiso 1 1 d R
H5B H 0.2161 -0.0073 0.7847 0.235 Uiso 1 1 d R
Zn1 Zn 0.33287(4) 0.071008(13) 1.20600(4) 0.03995(16) 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 121.8(4) . .
O2 C1 C2 119.4(4) . .
O1 C1 C2 118.8(4) . .
C7 C2 C3 118.2(3) . .
C7 C2 C1 121.5(3) . .
C3 C2 C1 120.1(3) . .
C4 C3 C2 120.8(3) . .
C3 C4 C5 120.8(3) . .
C6 C5 C4 118.5(3) . .
C6 C5 N3 120.5(3) . .
C4 C5 N3 121.0(3) . .
C7 C6 C5 120.7(3) . .
C6 C7 C2 121.0(3) . .
N1 C8 C9 123.0(4) . .
C8 C9 C10 120.4(4) . .
C9 C10 C11 116.4(3) . .
C9 C10 C13 122.3(3) . .
C11 C10 C13 121.3(3) . .
C12 C11 C10 119.8(4) . .
N1 C12 C11 123.4(3) . .
C18 C13 C14 118.2(3) . .
C18 C13 C10 120.7(3) . .
C14 C13 C10 121.1(3) . .
C15 C14 C13 120.3(3) . .
C14 C15 C16 120.5(3) . .
C17 C16 C15 119.3(3) . .
C17 C16 N3 120.6(3) . .
C15 C16 N3 120.1(3) . .
C18 C17 C16 120.0(3) . .
C17 C18 C13 121.6(3) . .
N2 C19 C20 123.3(3) . .
C19 C20 C21 119.7(3) . .
C22 C21 C20 116.3(3) . .
C22 C21 C24 122.5(3) . .
C20 C21 C24 121.2(3) . .
C23 C22 C21 120.3(3) . .
N2 C23 C22 123.4(3) . .
C29 C24 C25 117.6(3) . .
C29 C24 C21 121.0(3) . .
C25 C24 C21 121.4(3) . .
C26 C25 C24 121.4(3) . .
C25 C26 C27 120.8(3) . .
N3 C27 C28 120.2(3) . .
N3 C27 C26 121.7(3) . .
C28 C27 C26 118.1(3) . .
C29 C28 C27 120.6(3) . .
C28 C29 C24 121.5(3) . .
O3 C30 O4 124.9(5) . .
C8 N1 C12 116.9(3) . .
C8 N1 Zn1 117.3(3) . 1_654
C12 N1 Zn1 125.8(2) . 1_654
C19 N2 C23 116.9(3) . .
C19 N2 Zn1 118.6(2) . 2_556
C23 N2 Zn1 124.3(2) . 2_556
C27 N3 C5 122.7(3) . .
C27 N3 C16 119.5(3) . .
C5 N3 C16 117.4(3) . .
C1 O1 Zn1 97.9(3) . .
C1 O2 Zn1 82.1(2) . .
C30 O4 Zn1 107.1(3) . .
O4 Zn1 O1 136.63(14) . .
O4 Zn1 N1 98.52(12) . 1_456
O1 Zn1 N1 113.69(12) . 1_456
O4 Zn1 N2 105.37(12) . 2_546
O1 Zn1 N2 95.12(12) . 2_546
N1 Zn1 N2 103.11(12) 1_456 2_546
O4 Zn1 O2 97.11(11) . .
O1 Zn1 O2 58.06(11) . .
N1 Zn1 O2 87.70(12) 1_456 .
N2 Zn1 O2 153.10(11) 2_546 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.238(5) .
C1 O1 1.260(5) .
C1 C2 1.501(5) .
C2 C7 1.390(5) .
C2 C3 1.392(5) .
C3 C4 1.372(5) .
C4 C5 1.394(5) .
C5 C6 1.384(5) .
C5 N3 1.420(4) .
C6 C7 1.374(5) .
C8 N1 1.332(5) .
C8 C9 1.375(5) .
C9 C10 1.382(5) .
C10 C11 1.383(5) .
C10 C13 1.483(5) .
C11 C12 1.376(5) .
C12 N1 1.334(5) .
C13 C18 1.382(5) .
C13 C14 1.393(5) .
C14 C15 1.381(5) .
C15 C16 1.383(5) .
C16 C17 1.377(5) .
C16 N3 1.438(4) .
C17 C18 1.373(5) .
C19 N2 1.332(4) .
C19 C20 1.374(5) .
C20 C21 1.396(5) .
C21 C22 1.385(5) .
C21 C24 1.478(5) .
C22 C23 1.365(5) .
C23 N2 1.338(5) .
C24 C29 1.390(5) .
C24 C25 1.393(5) .
C25 C26 1.378(5) .
C26 C27 1.394(5) .
C27 N3 1.396(4) .
C27 C28 1.395(5) .
C28 C29 1.380(5) .
C30 O3 1.217(6) .
C30 O4 1.261(6) .
N1 Zn1 2.066(3) 1_654
N2 Zn1 2.068(3) 2_556
O1 Zn1 2.049(3) .
O2 Zn1 2.404(3) .
O4 Zn1 1.976(3) .
Zn1 N1 2.066(3) 1_456
Zn1 N2 2.068(3) 2_546
