#------------------------------------------------------------------------------
#$Date: 2017-07-25 10:43:25 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199041 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/87/7228753.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_7228753
loop_
_publ_author_name
'Song, Jiang-Feng'
'Luo, Jing-Jing'
'Jia, Ying-Ying'
'Xin, Li-Dong'
'Lin, Zhi-Zhu'
'Zhou, Rui-Sha'
_publ_section_title
;
 Solvent-induced construction of two zinc supramolecular isomers:
 synthesis, framework flexibility, sensing properties, and adsorption of
 dye molecules
;
_journal_issue                   58
_journal_name_full               'RSC Adv.'
_journal_page_first              36575
_journal_paper_doi               10.1039/C7RA05049F
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C13 H9 N O5 Zn'
_chemical_formula_weight         324.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_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
;
2017-03-15 deposited with the CCDC.
2017-07-13 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                   31.2060(7)
_cell_length_b                   31.2060(7)
_cell_length_c                   10.5025(3)
_cell_measurement_reflns_used    3493
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      3.34
_cell_volume                     8857.3(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7320
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.8636
_exptl_absorpt_correction_T_min  0.7868
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2951
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0361
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                2841
_reflns_number_total             3493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra05049f2.cif
_cod_data_source_block           s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/home/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 'Empirical' changed to
'empirical' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7228753
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 -0.017432(12) 0.315599(12) 0.18922(3) 0.02481(16) Uani 1 1 d .
O1 O -0.03936(9) 0.21252(8) -0.0869(2) 0.0503(7) Uani 1 1 d .
O1W O -0.07952(8) 0.31028(8) 0.08231(19) 0.0355(5) Uani 1 1 d .
H1 H -0.0849 0.3321 0.1213 0.043 Uiso 1 1 d R
H2 H -0.0744 0.3162 0.0118 0.043 Uiso 1 1 d R
O2 O -0.00675(7) 0.28476(7) 0.01688(16) 0.0263(5) Uani 1 1 d .
O3 O -0.27841(7) 0.02514(7) 0.51736(18) 0.0296(5) Uani 1 1 d .
O4 O -0.27371(7) 0.04312(7) 0.72451(18) 0.0326(5) Uani 1 1 d .
N1 N -0.05980(9) 0.23919(9) 0.2262(2) 0.0276(6) Uani 1 1 d .
C1 C -0.03528(11) 0.23768(11) 0.0078(3) 0.0308(7) Uani 1 1 d .
C2 C -0.06521(12) 0.21149(11) 0.1241(3) 0.0329(7) Uani 1 1 d .
C3 C -0.09648(14) 0.16066(12) 0.1260(3) 0.0510(10) Uani 1 1 d .
H2A H -0.1014 0.1420 0.0528 0.061 Uiso 1 1 calc R
C4 C -0.12020(14) 0.13819(12) 0.2379(3) 0.0511(10) Uani 1 1 d .
H3 H -0.1419 0.1042 0.2401 0.061 Uiso 1 1 calc R
C5 C -0.11170(11) 0.16624(11) 0.3469(3) 0.0336(7) Uani 1 1 d .
C6 C -0.08198(11) 0.21737(11) 0.3349(3) 0.0319(7) Uani 1 1 d .
H5 H -0.0774 0.2371 0.4057 0.038 Uiso 1 1 calc R
C7 C -0.13250(11) 0.14345(11) 0.4725(3) 0.0315(7) Uani 1 1 d .
C8 C -0.18145(11) 0.10626(11) 0.4841(3) 0.0288(7) Uani 1 1 d .
H8 H -0.2013 0.0947 0.4120 0.035 Uiso 1 1 calc R
C9 C -0.20112(11) 0.08602(10) 0.6028(3) 0.0266(6) Uani 1 1 d .
C10 C -0.17094(12) 0.10245(12) 0.7094(3) 0.0355(7) Uani 1 1 d .
H11 H -0.1837 0.0889 0.7888 0.043 Uiso 1 1 calc R
C11 C -0.12187(12) 0.13907(13) 0.6978(3) 0.0439(9) Uani 1 1 d .
H9 H -0.1015 0.1496 0.7692 0.053 Uiso 1 1 calc R
C12 C -0.10322(12) 0.15988(12) 0.5811(3) 0.0401(8) Uani 1 1 d .
H10 H -0.0705 0.1853 0.5746 0.048 Uiso 1 1 calc R
C13 C -0.25494(10) 0.04864(10) 0.6164(3) 0.0252(6) 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
O3 Zn1 O4 85.65(8) 18 11_556
O3 Zn1 N1 173.77(9) 18 .
O4 Zn1 N1 89.48(9) 11_556 .
O3 Zn1 O2 87.35(8) 18 6_455
O4 Zn1 O2 97.53(7) 11_556 6_455
N1 Zn1 O2 97.15(8) . 6_455
O3 Zn1 O2 97.88(7) 18 .
O4 Zn1 O2 91.85(8) 11_556 .
N1 Zn1 O2 78.38(8) . .
O2 Zn1 O2 169.60(5) 6_455 .
O3 Zn1 O1W 95.72(8) 18 .
O4 Zn1 O1W 173.94(8) 11_556 .
N1 Zn1 O1W 88.73(9) . .
O2 Zn1 O1W 88.44(7) 6_455 .
O2 Zn1 O1W 82.12(7) . .
Zn1 O1W H1 102.1 . .
Zn1 O1W H2 114.3 . .
H1 O1W H2 111.3 . .
C1 O2 Zn1 123.44(17) . 8_554
C1 O2 Zn1 113.56(17) . .
Zn1 O2 Zn1 115.12(9) 8_554 .
C13 O3 Zn1 126.93(18) . 17_445
C13 O4 Zn1 131.63(19) . 12_556
C2 N1 C6 119.5(3) . .
C2 N1 Zn1 112.97(18) . .
C6 N1 Zn1 127.5(2) . .
O1 C1 O2 125.4(3) . .
O1 C1 C2 118.0(3) . .
O2 C1 C2 116.6(2) . .
N1 C2 C3 121.3(3) . .
N1 C2 C1 117.2(3) . .
C3 C2 C1 121.5(3) . .
C4 C3 C2 119.0(3) . .
C4 C3 H2A 120.5 . .
C2 C3 H2A 120.5 . .
C3 C4 C5 119.9(3) . .
C3 C4 H3 120.0 . .
C5 C4 H3 120.0 . .
C4 C5 C6 117.2(3) . .
C4 C5 C7 122.2(3) . .
C6 C5 C7 120.7(3) . .
N1 C6 C5 122.7(3) . .
N1 C6 H5 118.6 . .
C5 C6 H5 118.6 . .
C8 C7 C12 118.9(3) . .
C8 C7 C5 120.9(3) . .
C12 C7 C5 120.2(3) . .
C7 C8 C9 120.6(3) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C10 C9 C8 119.4(3) . .
C10 C9 C13 120.1(3) . .
C8 C9 C13 120.5(3) . .
C9 C10 C11 120.1(3) . .
C9 C10 H11 120.0 . .
C11 C10 H11 120.0 . .
C12 C11 C10 120.1(3) . .
C12 C11 H9 120.0 . .
C10 C11 H9 120.0 . .
C11 C12 C7 120.9(3) . .
C11 C12 H10 119.6 . .
C7 C12 H10 119.6 . .
O4 C13 O3 124.6(3) . .
O4 C13 C9 117.4(2) . .
O3 C13 C9 118.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.036(2) 18
Zn1 O4 2.0786(19) 11_556
Zn1 N1 2.105(2) .
Zn1 O2 2.1457(18) 6_455
Zn1 O2 2.1528(18) .
Zn1 O1W 2.173(2) .
O1 C1 1.234(3) .
O1W H1 0.8788 .
O1W H2 0.7608 .
O2 C1 1.285(3) .
O2 Zn1 2.1456(18) 8_554
O3 C13 1.272(3) .
O3 Zn1 2.0363(19) 17_445
O4 C13 1.250(3) .
O4 Zn1 2.0786(19) 12_556
N1 C2 1.334(4) .
N1 C6 1.333(3) .
C1 C2 1.506(4) .
C2 C3 1.386(4) .
C3 C4 1.379(4) .
C3 H2A 0.9300 .
C4 C5 1.384(4) .
C4 H3 0.9300 .
C5 C6 1.394(4) .
C5 C7 1.485(4) .
C6 H5 0.9300 .
C7 C8 1.387(4) .
C7 C12 1.389(4) .
C8 C9 1.393(4) .
C8 H8 0.9300 .
C9 C10 1.386(4) .
C9 C13 1.498(4) .
C10 C11 1.384(4) .
C10 H11 0.9300 .
C11 C12 1.373(4) .
C11 H9 0.9300 .
C12 H10 0.9300 .
