#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:42:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180481 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/50/7215067.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_7215067
loop_
_publ_author_name
'Ji, Wen-Juan'
'Hu, Man-Cheng'
'Li, Shu-Ni'
'Jiang, Yu-Cheng'
'Zhai, Quan-Guo'
_publ_section_title
;
 Ionic liquids used for synthesis of supramolecular isomeric
 open-frameworks as photocatalysts for visible-light-driven degradation of
 organic dyes
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3474
_journal_paper_doi               10.1039/c4ce00014e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C34 H30 N4 O16 Zn3'
_chemical_formula_sum            'C34 H30 N4 O16 Zn3'
_chemical_formula_weight         946.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.2823(19)
_cell_length_b                   17.776(3)
_cell_length_c                   27.245(3)
_cell_measurement_reflns_used    25941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0724
_cell_volume                     6917.0(17)
_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_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60831
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.50
_platon_squeeze_details
;
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
         1     0.070     0.131     0.114    3266.0      81.7
;
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0486
_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)+(0.0775P)²+22.1056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                5967
_reflns_number_total             6292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00014e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        6917.2(16)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7215067
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
Zn1 Zn 0.06701(3) 0.02424(3) 0.798223(18) 0.02203(15) Uani 1 1 d .
Zn2 Zn 0.24422(3) 0.03163(3) 0.656064(17) 0.02044(15) Uani 1 1 d .
Zn3 Zn 0.12759(4) -0.04049(3) 0.55389(2) 0.03494(18) Uani 1 1 d .
C1 C 0.1924(3) 0.1121(2) 0.74734(16) 0.0236(9) Uani 1 1 d .
C2 C 0.3958(3) 0.1093(2) 0.71293(15) 0.0216(9) Uani 1 1 d .
C3 C 0.2070(4) 0.2500 0.7472(2) 0.0262(13) Uani 1 2 d S
H3 H 0.1466 0.2500 0.7600 0.031 Uiso 1 2 calc SR
C4 C 0.2496(3) 0.1812(2) 0.73823(15) 0.0215(9) Uani 1 1 d .
C5 C 0.3430(3) 0.1812(2) 0.72169(14) 0.0184(8) Uani 1 1 d .
C6 C 0.3874(4) 0.2500 0.7146(2) 0.0212(12) Uani 1 2 d S
H6 H 0.4497 0.2500 0.7047 0.025 Uiso 1 2 calc SR
C7 C 0.1091(4) -0.1088(3) 0.76351(18) 0.0348(11) Uani 1 1 d .
C8 C 0.1405(3) -0.1126(2) 0.65411(16) 0.0257(10) Uani 1 1 d .
C9 C 0.1044(5) -0.2500 0.7589(2) 0.0280(14) Uani 1 2 d S
H9 H 0.0968 -0.2500 0.7928 0.034 Uiso 1 2 calc SR
C10 C 0.1100(3) -0.1816(2) 0.73412(16) 0.0268(9) Uani 1 1 d .
C11 C 0.1189(3) -0.1820(2) 0.68344(16) 0.0245(9) Uani 1 1 d .
C12 C 0.1196(4) -0.2500 0.6583(2) 0.0263(13) Uani 1 2 d S
H12 H 0.1207 -0.2500 0.6241 0.032 Uiso 1 2 calc SR
C13 C 0.1424(5) 0.1124(3) 0.5873(2) 0.0513(16) Uani 1 1 d .
C14 C 0.0100(5) 0.1121(4) 0.4987(3) 0.0626(18) Uani 1 1 d .
C15 C 0.1404(5) 0.2500 0.5813(3) 0.0359(16) Uani 1 2 d S
H15 H 0.1843 0.2500 0.6065 0.043 Uiso 1 2 calc SR
C16 C 0.1088(4) 0.1824(3) 0.56313(19) 0.0343(11) Uani 1 1 d .
C17 C 0.0445(4) 0.1820(3) 0.5246(2) 0.0413(12) Uani 1 1 d .
C18 C 0.0138(6) 0.2500 0.5063(3) 0.048(2) Uani 1 2 d S
H18 H -0.0292 0.2500 0.4807 0.058 Uiso 1 2 calc SR
C19 C 0.3307(3) -0.0201(3) 0.55784(16) 0.0278(10) Uani 1 1 d .
C20 C 0.5253(4) -0.0287(3) 0.60462(18) 0.0343(11) Uani 1 1 d .
C21 C 0.4146(3) -0.0033(3) 0.47812(17) 0.0353(11) Uani 1 1 d .
H21 H 0.3562 -0.0066 0.4631 0.042 Uiso 1 1 calc R
C22 C 0.4198(3) -0.0121(3) 0.52865(15) 0.0253(9) Uani 1 1 d .
C23 C 0.5076(3) -0.0100(3) 0.55085(17) 0.0344(11) Uani 1 1 d .
O1 O 0.1774(2) 0.09422(18) 0.79092(11) 0.0308(7) Uani 1 1 d .
O2 O 0.1570(2) 0.07882(18) 0.71138(12) 0.0352(8) Uani 1 1 d .
O3 O 0.3545(2) 0.05098(17) 0.69901(12) 0.0288(7) Uani 1 1 d .
O4 O 0.4823(2) 0.11114(16) 0.72089(12) 0.0290(7) Uani 1 1 d .
O5 O 0.0439(3) -0.06388(17) 0.75629(12) 0.0372(8) Uani 1 1 d .
O6 O 0.1733(4) -0.0980(3) 0.79321(17) 0.0669(13) Uani 1 1 d .
O7 O 0.1905(2) -0.06520(16) 0.67495(12) 0.0332(7) Uani 1 1 d .
O8 O 0.1110(3) -0.1100(2) 0.61087(13) 0.0433(9) Uani 1 1 d .
O9 O 0.2159(4) 0.1171(3) 0.61141(16) 0.0638(13) Uani 1 1 d .
O10 O 0.0864(7) 0.0522(5) 0.5705(5) 0.049(3) Uani 0.50 1 d P
O10' O 0.1050(7) 0.0556(5) 0.5964(4) 0.041(2) Uani 0.50 1 d P
O11 O 0.0510(9) 0.0860(7) 0.4643(5) 0.085(3) Uani 0.50 1 d P
O11' O 0.0767(6) 0.0543(4) 0.4958(3) 0.0466(19) Uani 0.50 1 d P
O12 O -0.0733(3) 0.1067(2) 0.49415(17) 0.0651(14) Uani 1 1 d .
O13 O 0.3348(2) -0.0122(2) 0.60260(12) 0.0410(9) Uani 1 1 d .
O14 O 0.2578(2) -0.0323(2) 0.53330(14) 0.0489(11) Uani 1 1 d .
O15 O 0.5189(3) -0.0944(2) 0.61838(15) 0.0600(11) Uani 1 1 d .
O16 O 0.5513(3) 0.0245(2) 0.63036(12) 0.0386(8) 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
O16 Zn1 O5 124.05(14) 6_557 .
O16 Zn1 O1 100.72(14) 6_557 .
O5 Zn1 O1 124.38(14) . .
O16 Zn1 O4 100.62(14) 6_557 6_557
O5 Zn1 O4 110.92(15) . 6_557
O1 Zn1 O4 88.36(12) . 6_557
O7 Zn2 O9 138.99(19) . .
O7 Zn2 O3 107.94(14) . .
O9 Zn2 O3 112.85(19) . .
O7 Zn2 O13 95.60(15) . .
O9 Zn2 O13 89.11(17) . .
O3 Zn2 O13 89.11(13) . .
O7 Zn2 O2 86.03(13) . .
O9 Zn2 O2 90.75(16) . .
O3 Zn2 O2 88.80(13) . .
O13 Zn2 O2 177.66(14) . .
O10 Zn3 O12 126.7(3) . 5_556
O10 Zn3 O14 108.3(4) . .
O12 Zn3 O14 103.6(2) 5_556 .
O10 Zn3 O8 109.3(4) . .
O12 Zn3 O8 95.88(17) 5_556 .
O14 Zn3 O8 112.53(17) . .
O10 Zn3 O10' 20.8(3) . .
O12 Zn3 O10' 144.6(3) 5_556 .
O14 Zn3 O10' 104.2(3) . .
O8 Zn3 O10' 93.2(3) . .
O10 Zn3 O11' 55.4(4) . .
O12 Zn3 O11' 82.0(2) 5_556 .
O14 Zn3 O11' 92.7(2) . .
O8 Zn3 O11' 154.4(2) . .
O10' Zn3 O11' 75.4(3) . .
O1 C1 O2 123.7(4) . .
O1 C1 C4 117.4(4) . .
O2 C1 C4 118.6(4) . .
O3 C2 O4 122.6(4) . .
O3 C2 C5 121.1(4) . .
O4 C2 C5 116.4(4) . .
C4 C3 C4 123.5(5) 7_565 .
C3 C4 C5 118.2(4) . .
C3 C4 C1 117.0(4) . .
C5 C4 C1 124.8(4) . .
C6 C5 C4 118.5(4) . .
C6 C5 C2 119.8(4) . .
C4 C5 C2 121.7(4) . .
C5 C6 C5 123.0(5) . 7_565
O6 C7 O5 123.9(5) . .
O6 C7 C10 118.0(5) . .
O5 C7 C10 118.1(5) . .
O7 C8 O8 126.8(4) . .
O7 C8 C11 115.6(4) . .
O8 C8 C11 117.5(4) . .
C10 C9 C10 121.6(6) 7 .
C11 C10 C9 118.9(4) . .
C11 C10 C7 122.0(4) . .
C9 C10 C7 119.1(4) . .
C10 C11 C12 119.8(4) . .
C10 C11 C8 123.0(4) . .
C12 C11 C8 116.8(4) . .
C11 C12 C11 120.9(6) . 7
O10' C13 O9 109.3(7) . .
O10' C13 O10 32.4(5) . .
O9 C13 O10 134.5(6) . .
O10' C13 C16 132.0(8) . .
O9 C13 C16 116.8(5) . .
O10 C13 C16 108.0(6) . .
O12 C14 O11 111.9(8) . .
O12 C14 O11' 127.4(6) . .
O11 C14 O11' 48.7(7) . .
O12 C14 C17 116.0(6) . .
O11 C14 C17 121.6(8) . .
O11' C14 C17 114.0(6) . .
C16 C15 C16 121.7(6) 7_565 .
C15 C16 C17 119.5(5) . .
C15 C16 C13 117.7(5) . .
C17 C16 C13 122.7(5) . .
C18 C17 C16 118.4(5) . .
C18 C17 C14 116.7(5) . .
C16 C17 C14 124.8(5) . .
C17 C18 C17 122.5(6) 7_565 .
O13 C19 O14 126.0(4) . .
O13 C19 C22 118.2(4) . .
O14 C19 C22 115.8(4) . .
O15 C20 O16 125.2(5) . .
O15 C20 C23 119.2(5) . .
O16 C20 C23 115.4(4) . .
C23 C21 C22 122.8(4) 5_656 .
C21 C22 C23 118.5(4) . .
C21 C22 C19 119.2(4) . .
C23 C22 C19 122.2(4) . .
C21 C23 C22 118.7(4) 5_656 .
C21 C23 C20 116.9(4) 5_656 .
C22 C23 C20 124.1(4) . .
C1 O1 Zn1 112.6(3) . .
C1 O2 Zn2 120.3(3) . .
C2 O3 Zn2 133.9(3) . .
C2 O4 Zn1 121.5(3) . 6_657
C7 O5 Zn1 107.2(3) . .
C8 O7 Zn2 134.7(3) . .
C8 O8 Zn3 135.6(3) . .
C13 O9 Zn2 116.4(4) . .
C13 O10 Zn3 126.0(7) . .
C13 O10' Zn3 121.2(7) . .
C14 O11' Zn3 132.5(6) . .
C14 O12 Zn3 121.3(5) . 5_556
C19 O13 Zn2 134.6(3) . .
C19 O14 Zn3 130.6(3) . .
C20 O16 Zn1 126.6(3) . 6_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O16 1.959(3) 6_557
Zn1 O5 1.967(3) .
Zn1 O1 2.018(3) .
Zn1 O4 2.030(3) 6_557
Zn2 O7 1.954(3) .
Zn2 O9 1.988(4) .
Zn2 O3 1.992(3) .
Zn2 O13 2.098(3) .
Zn2 O2 2.128(3) .
Zn3 O10 1.807(10) .
Zn3 O12 1.923(4) 5_556
Zn3 O14 1.948(3) .
Zn3 O8 1.998(3) .
Zn3 O10' 2.088(9) .
Zn3 O11' 2.423(10) .
C1 O1 1.248(5) .
C1 O2 1.251(5) .
C1 C4 1.496(6) .
C2 O3 1.251(5) .
C2 O4 1.254(5) .
C2 C5 1.504(6) .
C3 C4 1.388(5) 7_565
C3 C4 1.388(5) .
C4 C5 1.407(6) .
C5 C6 1.391(5) .
C6 C5 1.391(5) 7_565
C7 O6 1.239(7) .
C7 O5 1.242(6) .
C7 C10 1.522(6) .
C8 O7 1.242(5) .
C8 O8 1.252(6) .
C8 C11 1.502(6) .
C9 C10 1.393(5) 7
C9 C10 1.393(5) .
C10 C11 1.386(6) .
C11 C12 1.390(5) .
C12 C11 1.390(5) 7
C13 O10' 1.170(11) .
C13 O9 1.241(8) .
C13 O10 1.413(11) .
C13 C16 1.487(7) .
C14 O12 1.201(8) .
C14 O11 1.198(13) .
C14 O11' 1.403(11) .
C14 C17 1.510(7) .
C15 C16 1.376(6) 7_565
C15 C16 1.376(6) .
C16 C17 1.395(7) .
C17 C18 1.379(6) .
C18 C17 1.379(6) 7_565
C19 O13 1.229(5) .
C19 O14 1.256(6) .
C19 C22 1.508(6) .
C20 O15 1.230(6) .
C20 O16 1.235(6) .
C20 C23 1.523(7) .
C21 C23 1.384(7) 5_656
C21 C22 1.387(6) .
C22 C23 1.392(6) .
C23 C21 1.384(7) 5_656
O4 Zn1 2.030(3) 6_657
O12 Zn3 1.923(4) 5_556
O16 Zn1 1.959(3) 6_657
